ChemWiki - User contributions [en]

User:Ebr16

2020-02-26T17:34:04Z

Ebr16: Created page with "<jmol><jmolApplet> <title>NH3 Optimized Molecule</title> <color>black</color> <size>200</size> <uploadedFileContents>EBR_NH3_OPT_POP.LOG</uploadedFileContents> </jmolA..."

<jmol><jmolApplet>
<title>NH3 Optimized Molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_OPT_POP.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:EBR_NH3_OPT_POP.LOG]]

Inorganic EBR16

2018-05-24T14:29:53Z

Ebr16: /* References */

==BH3==

===B3LYP/3-21G level===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
===B3LYP/6-31G (d,p) level===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

===B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

=Aromaticty=

==Benzene==
===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Borazine==
===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Charge Distribution Comparison==
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==Molecular Orbital Comparisons==

{| class="wikitable"
!Benzene
!Borazine
!Comparison
|-
|[[File:ebr_benzene_mo21.png]]
|[[File:ebr_borazine_mo21.png]]
|The 21st MO is also the HOMO of these two molecules. The MO for benzene is highly symmetric whereas the electronegativity differences in borazine leads to unequal contribution from the different atoms.
|-
|[[File:ebr_benzene_mo19.png]]
|[[File:ebr_borazine_mo19.png]]
|The 19th MO's for these two molecules are comparable to each other. It can easily be seen that for borazine; not all of the hydrogens contribute equally - the hydrogens bound to the nitrogen contribute less, leading to a loss of symmetry.
|-
|[[File:ebr_benzene_mo17.png]]
|[[File:ebr_borazine_mo17.png]]
|The 17th MO's for benzene and borazine are quite similar to each other and represent the conjugated aromatic system of the molecules. They are occupied, fully bonding however in the case of borazine; again, there is a loss of symmetry due to less contribution from the boron's p orbitals.
|}

==Aromaticity Discussion==

Aromaticity is defined by a number of criteria that a molecule must meet in order to be considered as ''aromatic''. The requirement includes ''4n+2'' electrons in a cyclic, conjugated system and consequences of aromaticity include a great stabilisation compared to unsaturated analogues. The presence of aromaticity can be indicated by the bond lengths being intermediate of that of a single and double bond and the presence of a ring current when the molecule is in the presence of an external magnetic spin - due to the electron delocalisation.

Both benzene and borazine fulfill the criteria in order to be considered to be aromatic. Benzene consists of 6 carbon atoms, each contributing one p-electron to form a cyclic delocalised pi system above and below the plane of the ring. Borazine has an alternating ring of N and B atoms; the nitrogen atoms contributing one p-electron each and the borons have the presence of an empty orbital.

The real MO's indicate the delocalisation of electrons and show the overlapping of p orbitals to form the aromatic delocalised pi system. However, the concept of overlapping p orbitals alone is not sufficient enough to consider every situation in which aromaticity may arise. There is also the presence of sigma MO's in compounds which may help give rise to aromaticity of a molecule. It has recently been considered that, a molecule does not necessarily need to be planar in order for it to be considered aromatic. This has as such led to concepts such as quasi- and pseudo- aromaticity being developed in order to describe compounds with high aromatic stability but not quite displaying all other characteristics of a ''conventially aromatic'' molecule<ref name="Aromaticity" />.

=References=
<references>
<ref name="CCbondE">T.L. Cottrell, ''The Strengths of Chemical Bonds, 2nd ed.'' (1958)</ref>
<ref name="DSpace">E. Ramsay. 2018 DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.</ref>
<ref name="Aromaticity">M. Palusiak and T.M Krygowski. ''Chem. Eur. J.'' 2007, '''13''', 7996-8006 </ref>
</references>

Inorganic EBR16

2018-05-24T13:57:12Z

Ebr16: /* References */

==BH3==

===B3LYP/3-21G level===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
===B3LYP/6-31G (d,p) level===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

===B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

=Aromaticty=

==Benzene==
===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Borazine==
===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Charge Distribution Comparison==
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==Molecular Orbital Comparisons==

{| class="wikitable"
!Benzene
!Borazine
!Comparison
|-
|[[File:ebr_benzene_mo21.png]]
|[[File:ebr_borazine_mo21.png]]
|The 21st MO is also the HOMO of these two molecules. The MO for benzene is highly symmetric whereas the electronegativity differences in borazine leads to unequal contribution from the different atoms.
|-
|[[File:ebr_benzene_mo19.png]]
|[[File:ebr_borazine_mo19.png]]
|The 19th MO's for these two molecules are comparable to each other. It can easily be seen that for borazine; not all of the hydrogens contribute equally - the hydrogens bound to the nitrogen contribute less, leading to a loss of symmetry.
|-
|[[File:ebr_benzene_mo17.png]]
|[[File:ebr_borazine_mo17.png]]
|The 17th MO's for benzene and borazine are quite similar to each other and represent the conjugated aromatic system of the molecules. They are occupied, fully bonding however in the case of borazine; again, there is a loss of symmetry due to less contribution from the boron's p orbitals.
|}

==Aromaticity Discussion==

Aromaticity is defined by a number of criteria that a molecule must meet in order to be considered as ''aromatic''. The requirement includes ''4n+2'' electrons in a cyclic, conjugated system and consequences of aromaticity include a great stabilisation compared to unsaturated analogues. The presence of aromaticity can be indicated by the bond lengths being intermediate of that of a single and double bond and the presence of a ring current when the molecule is in the presence of an external magnetic spin - due to the electron delocalisation.

Both benzene and borazine fulfill the criteria in order to be considered to be aromatic. Benzene consists of 6 carbon atoms, each contributing one p-electron to form a cyclic delocalised pi system above and below the plane of the ring. Borazine has an alternating ring of N and B atoms; the nitrogen atoms contributing one p-electron each and the borons have the presence of an empty orbital.

The real MO's indicate the delocalisation of electrons and show the overlapping of p orbitals to form the aromatic delocalised pi system. However, the concept of overlapping p orbitals alone is not sufficient enough to consider every situation in which aromaticity may arise. There is also the presence of sigma MO's in compounds which may help give rise to aromaticity of a molecule. It has recently been considered that, a molecule does not necessarily need to be planar in order for it to be considered aromatic. This has as such led to concepts such as quasi- and pseudo- aromaticity being developed in order to describe compounds with high aromatic stability but not quite displaying all other characteristics of a ''conventially aromatic'' molecule<ref name="Aromaticity" />.

=References=
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">E. Ramsay. 2018 DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.</ref>
<ref name="Aromaticity">M. Palusiak and T.M Krygowski. ''Chem. Eur. J.'' 2007, '''13''', 7996-8006 </ref>
</references>

Inorganic EBR16

2018-05-24T13:56:57Z

Ebr16: /* References */

==BH3==

===B3LYP/3-21G level===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
===B3LYP/6-31G (d,p) level===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

===B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

=Aromaticty=

==Benzene==
===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Borazine==
===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Charge Distribution Comparison==
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==Molecular Orbital Comparisons==

{| class="wikitable"
!Benzene
!Borazine
!Comparison
|-
|[[File:ebr_benzene_mo21.png]]
|[[File:ebr_borazine_mo21.png]]
|The 21st MO is also the HOMO of these two molecules. The MO for benzene is highly symmetric whereas the electronegativity differences in borazine leads to unequal contribution from the different atoms.
|-
|[[File:ebr_benzene_mo19.png]]
|[[File:ebr_borazine_mo19.png]]
|The 19th MO's for these two molecules are comparable to each other. It can easily be seen that for borazine; not all of the hydrogens contribute equally - the hydrogens bound to the nitrogen contribute less, leading to a loss of symmetry.
|-
|[[File:ebr_benzene_mo17.png]]
|[[File:ebr_borazine_mo17.png]]
|The 17th MO's for benzene and borazine are quite similar to each other and represent the conjugated aromatic system of the molecules. They are occupied, fully bonding however in the case of borazine; again, there is a loss of symmetry due to less contribution from the boron's p orbitals.
|}

==Aromaticity Discussion==

Aromaticity is defined by a number of criteria that a molecule must meet in order to be considered as ''aromatic''. The requirement includes ''4n+2'' electrons in a cyclic, conjugated system and consequences of aromaticity include a great stabilisation compared to unsaturated analogues. The presence of aromaticity can be indicated by the bond lengths being intermediate of that of a single and double bond and the presence of a ring current when the molecule is in the presence of an external magnetic spin - due to the electron delocalisation.

Both benzene and borazine fulfill the criteria in order to be considered to be aromatic. Benzene consists of 6 carbon atoms, each contributing one p-electron to form a cyclic delocalised pi system above and below the plane of the ring. Borazine has an alternating ring of N and B atoms; the nitrogen atoms contributing one p-electron each and the borons have the presence of an empty orbital.

The real MO's indicate the delocalisation of electrons and show the overlapping of p orbitals to form the aromatic delocalised pi system. However, the concept of overlapping p orbitals alone is not sufficient enough to consider every situation in which aromaticity may arise. There is also the presence of sigma MO's in compounds which may help give rise to aromaticity of a molecule. It has recently been considered that, a molecule does not necessarily need to be planar in order for it to be considered aromatic. This has as such led to concepts such as quasi- and pseudo- aromaticity being developed in order to describe compounds with high aromatic stability but not quite displaying all other characteristics of a ''conventially aromatic'' molecule<ref name="Aromaticity" />.

=References=
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">E. Ramsay. 2018 DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.</ref>
<ref name="Aromatic">M. Palusiak and T.M Krygowski. ''Chem. Eur. J.'' 2007, '''13''', 7996-8006 </ref>
</references>

Inorganic EBR16

2018-05-24T13:50:35Z

Ebr16: /* Aromaticity Discussion */

==BH3==

===B3LYP/3-21G level===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
===B3LYP/6-31G (d,p) level===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

===B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

=Aromaticty=

==Benzene==
===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Borazine==
===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Charge Distribution Comparison==
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==Molecular Orbital Comparisons==

{| class="wikitable"
!Benzene
!Borazine
!Comparison
|-
|[[File:ebr_benzene_mo21.png]]
|[[File:ebr_borazine_mo21.png]]
|The 21st MO is also the HOMO of these two molecules. The MO for benzene is highly symmetric whereas the electronegativity differences in borazine leads to unequal contribution from the different atoms.
|-
|[[File:ebr_benzene_mo19.png]]
|[[File:ebr_borazine_mo19.png]]
|The 19th MO's for these two molecules are comparable to each other. It can easily be seen that for borazine; not all of the hydrogens contribute equally - the hydrogens bound to the nitrogen contribute less, leading to a loss of symmetry.
|-
|[[File:ebr_benzene_mo17.png]]
|[[File:ebr_borazine_mo17.png]]
|The 17th MO's for benzene and borazine are quite similar to each other and represent the conjugated aromatic system of the molecules. They are occupied, fully bonding however in the case of borazine; again, there is a loss of symmetry due to less contribution from the boron's p orbitals.
|}

==Aromaticity Discussion==

Aromaticity is defined by a number of criteria that a molecule must meet in order to be considered as ''aromatic''. The requirement includes ''4n+2'' electrons in a cyclic, conjugated system and consequences of aromaticity include a great stabilisation compared to unsaturated analogues. The presence of aromaticity can be indicated by the bond lengths being intermediate of that of a single and double bond and the presence of a ring current when the molecule is in the presence of an external magnetic spin - due to the electron delocalisation.

Both benzene and borazine fulfill the criteria in order to be considered to be aromatic. Benzene consists of 6 carbon atoms, each contributing one p-electron to form a cyclic delocalised pi system above and below the plane of the ring. Borazine has an alternating ring of N and B atoms; the nitrogen atoms contributing one p-electron each and the borons have the presence of an empty orbital.

The real MO's indicate the delocalisation of electrons and show the overlapping of p orbitals to form the aromatic delocalised pi system. However, the concept of overlapping p orbitals alone is not sufficient enough to consider every situation in which aromaticity may arise. There is also the presence of sigma MO's in compounds which may help give rise to aromaticity of a molecule. It has recently been considered that, a molecule does not necessarily need to be planar in order for it to be considered aromatic. This has as such led to concepts such as quasi- and pseudo- aromaticity being developed in order to describe compounds with high aromatic stability but not quite displaying all other characteristics of a ''conventially aromatic'' molecule<ref name="Aromaticity" />.

=References=
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T13:49:56Z

Ebr16: /* Aromaticity Discussion */

==BH3==

===B3LYP/3-21G level===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
===B3LYP/6-31G (d,p) level===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

===B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

=Aromaticty=

==Benzene==
===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Borazine==
===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Charge Distribution Comparison==
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==Molecular Orbital Comparisons==

{| class="wikitable"
!Benzene
!Borazine
!Comparison
|-
|[[File:ebr_benzene_mo21.png]]
|[[File:ebr_borazine_mo21.png]]
|The 21st MO is also the HOMO of these two molecules. The MO for benzene is highly symmetric whereas the electronegativity differences in borazine leads to unequal contribution from the different atoms.
|-
|[[File:ebr_benzene_mo19.png]]
|[[File:ebr_borazine_mo19.png]]
|The 19th MO's for these two molecules are comparable to each other. It can easily be seen that for borazine; not all of the hydrogens contribute equally - the hydrogens bound to the nitrogen contribute less, leading to a loss of symmetry.
|-
|[[File:ebr_benzene_mo17.png]]
|[[File:ebr_borazine_mo17.png]]
|The 17th MO's for benzene and borazine are quite similar to each other and represent the conjugated aromatic system of the molecules. They are occupied, fully bonding however in the case of borazine; again, there is a loss of symmetry due to less contribution from the boron's p orbitals.
|}

==Aromaticity Discussion==

Aromaticity is defined by a number of criteria that a molecule must meet in order to be considered as ''aromatic''. The requirement includes ''4n+2'' electrons in a cyclic, conjugated system and consequences of aromaticity include a great stabilisation compared to unsaturated analogues. The presence of aromaticity can be indicated by the bond lengths being intermediate of that of a single and double bond and the presence of a ring current when the molecule is in the presence of an external magnetic spin - due to the electron delocalisation.

Both benzene and borazine fulfill the criteria in order to be considered to be aromatic. Benzene consists of 6 carbon atoms, each contributing one p-electron to form a cyclic delocalised pi system above and below the plane of the ring. Borazine has an alternating ring of N and B atoms; the nitrogen atoms contributing one p-electron each and the borons have the presence of an empty orbital.

The real MO's indicate the delocalisation of electrons and show the overlapping of p orbitals to form the aromatic delocalised pi system. However, the concept of overlapping p orbitals alone is not sufficient enough to consider every situation in which aromaticity may arise. There is also the presence of sigma MO's in compounds which may help give rise to aromaticity of a molecule. It has recently been considered that, a molecule does not necessarily need to be planar in order for it to be considered aromatic. This has as such led to concepts such as quasi- and pseudo- aromaticity being developed in order to describe compounds with high aromatic stability but not quite displaying all other characteristics of a ''conventially aromatic'' molecule.

=References=
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T13:30:36Z

Ebr16: /* Aromaticity Discussion */

==BH3==

===B3LYP/3-21G level===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
===B3LYP/6-31G (d,p) level===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

===B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

=Aromaticty=

==Benzene==
===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Borazine==
===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Charge Distribution Comparison==
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==Molecular Orbital Comparisons==

{| class="wikitable"
!Benzene
!Borazine
!Comparison
|-
|[[File:ebr_benzene_mo21.png]]
|[[File:ebr_borazine_mo21.png]]
|The 21st MO is also the HOMO of these two molecules. The MO for benzene is highly symmetric whereas the electronegativity differences in borazine leads to unequal contribution from the different atoms.
|-
|[[File:ebr_benzene_mo19.png]]
|[[File:ebr_borazine_mo19.png]]
|The 19th MO's for these two molecules are comparable to each other. It can easily be seen that for borazine; not all of the hydrogens contribute equally - the hydrogens bound to the nitrogen contribute less, leading to a loss of symmetry.
|-
|[[File:ebr_benzene_mo17.png]]
|[[File:ebr_borazine_mo17.png]]
|The 17th MO's for benzene and borazine are quite similar to each other and represent the conjugated aromatic system of the molecules. They are occupied, fully bonding however in the case of borazine; again, there is a loss of symmetry due to less contribution from the boron's p orbitals.
|}

==Aromaticity Discussion==

Aromaticity is defined by a number of criteria that a molecule must meet in order to be considered as ''aromatic''. The requirement includes ''4n+1'' electrongs in a cyclic, conjugated system and consequences of aromaticity include a great stabilisation compared to unsaturated analogues. The presence of aromaticity can be indicated by the bond lengths being intermediate of that of a single and double bond and the presence of a ring current when the molecule is in the presence of an external magnetic spin - due to the elctron delocalisation. Both benzene and borazine fulfill the criteria in order to be considered to be aromatic. Benzene consists of 6 carbon atoms, each contributing one p-electron to form a cyclic delocalised pi system above and below the plane of the ring. Borazine has an alternating ring of N and B atoms; the nitrogen atoms contributing one p-electron each and the borons have the presence of an empty orbital.

=References=
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T13:17:55Z

Ebr16:

==BH3==

===B3LYP/3-21G level===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
===B3LYP/6-31G (d,p) level===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

===B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

=Aromaticty=

==Benzene==
===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Borazine==
===B3LYP/6-31G (d,p) level===
====Optimisation====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Charge Distribution Comparison==
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==Molecular Orbital Comparisons==

{| class="wikitable"
!Benzene
!Borazine
!Comparison
|-
|[[File:ebr_benzene_mo21.png]]
|[[File:ebr_borazine_mo21.png]]
|The 21st MO is also the HOMO of these two molecules. The MO for benzene is highly symmetric whereas the electronegativity differences in borazine leads to unequal contribution from the different atoms.
|-
|[[File:ebr_benzene_mo19.png]]
|[[File:ebr_borazine_mo19.png]]
|The 19th MO's for these two molecules are comparable to each other. It can easily be seen that for borazine; not all of the hydrogens contribute equally - the hydrogens bound to the nitrogen contribute less, leading to a loss of symmetry.
|-
|[[File:ebr_benzene_mo17.png]]
|[[File:ebr_borazine_mo17.png]]
|The 17th MO's for benzene and borazine are quite similar to each other and represent the conjugated aromatic system of the molecules. They are occupied, fully bonding however in the case of borazine; again, there is a loss of symmetry due to less contribution from the boron's p orbitals.
|}

==Aromaticity Discussion==

=References=
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T13:07:47Z

Ebr16: /* Molecular Orbital Comparisons */

==BH3==

==='''B3LYP/3-21G level'''===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

=Aromaticty=

==Benzene==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Borazine==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Charge Distribution Comparison==
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==Molecular Orbital Comparisons==

{| class="wikitable"
!Benzene
!Borazine
!Comparison
|-
|[[File:ebr_benzene_mo21.png]]
|[[File:ebr_borazine_mo21.png]]
|The 21st MO is also the HOMO of these two molecules. The MO for benzene is highly symmetric whereas the electronegativity differences in borazine leads to unequal contribution from the different atoms.
|-
|[[File:ebr_benzene_mo19.png]]
|[[File:ebr_borazine_mo19.png]]
|The 19th MO's for these two molecules are comparable to each other. It can easily be seen that for borazine; not all of the hydrogens contribute equally - the hydrogens bound to the nitrogen contribute less, leading to a loss of symmetry.
|-
|[[File:ebr_benzene_mo17.png]]
|[[File:ebr_borazine_mo17.png]]
|The 17th MO's for benzene and borazine are quite similar to each other and represent the conjugated aromatic system of the molecules. They are occupied, fully bonding however in the case of borazine; again, there is a loss of symmetry due to less contribution from the boron's p orbitals.
|}

==Aromaticity Discussion==

=References=
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T12:57:10Z

Ebr16: /* Molecular Orbital Comparisons */

==BH3==

==='''B3LYP/3-21G level'''===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

=Aromaticty=

==Benzene==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Borazine==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Charge Distribution Comparison==
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==Molecular Orbital Comparisons==

{| class="wikitable"
!Benzene
!Borazine
!Comparison
|-
|[[File:ebr_benzene_mo21.png]]
|[[File:ebr_borazine_mo21.png]]
|The 21st MO is also the HOMO of these two molecules. The MO for benzene is highly symmetric whereas the electronegativity differences in borazine leads to unequal contribution from the different atoms.
|-
|[[File:ebr_benzene_mo19.png]]
|[[File:ebr_borazine_mo19.png]]
|The 19th MO's for these two molecules are comparable to each other. It can easily be seen that for borazine; not all of the hydrogens contribute equally - the hydrogens bound to the nitrogen contribute less, leading to a loss of symmetry.
|-
|[[File:ebr_benzene_mo17.png]]
|[[File:ebr_borazine_mo17.png]]
|The 17th MO's for benzene and borazine are quite similar to each other and represent the conjugated aromatic system of the molecules. They are occupied, fully bonding however in the case of borazine; again, there is a loss of symmetry due to less contribution from the boron's p orbitals.
|}

=References=
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T12:52:35Z

Ebr16: /* Molecular Orbital Comparisons */

==BH3==

==='''B3LYP/3-21G level'''===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

=Aromaticty=

==Benzene==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Borazine==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Charge Distribution Comparison==
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==Molecular Orbital Comparisons==

{| class="wikitable"
!Benzene
!Borazine
!Comparison
|-
|[[File:ebr_benzene_mo21.png]]
|[[File:ebr_borazine_mo21.png]]
|x
|-
|[[File:ebr_benzene_mo19.png]]
|[[File:ebr_borazine_mo19.png]]
|The 19th MO's for these two molecules are comparable to each other. It can easily be seen that for borazine; not all of the hydrogens contribute equally - the hydrogens bound to the nitrogen contribute less, leading to a loss of symmetry.
|-
|[[File:ebr_benzene_mo17.png]]
|[[File:ebr_borazine_mo17.png]]
|The 17th MO's for benzene and borazine are quite similar to each other and represent the conjugated aromatic system of the molecules. They are occupied, fully bonding however in the case of borazine; again, there is a loss of symmetry due to less contribution from the boron's p orbitals.
|}

=References=
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

File:Ebr borazine mo17.png

2018-05-24T12:39:21Z

Ebr16: Ebr16 uploaded a new version of File:Ebr borazine mo17.png

File:Ebr borazine mo17.png

2018-05-24T12:29:27Z

Ebr16:

File:Ebr benzene mo17.png

2018-05-24T12:29:11Z

Ebr16:

File:Ebr borazine mo19.png

2018-05-24T12:28:50Z

Ebr16:

File:Ebr benzene mo19.png

2018-05-24T12:28:37Z

Ebr16:

File:Ebr borazine mo21.png

2018-05-24T12:28:15Z

Ebr16:

File:Ebr benzene mo21.png

2018-05-24T12:27:34Z

Ebr16:

Inorganic EBR16

2018-05-24T12:22:21Z

Ebr16: /* Molecular Orbital Comparisons */

==BH3==

==='''B3LYP/3-21G level'''===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

=Aromaticty=

==Benzene==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Borazine==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Charge Distribution Comparison==
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==Molecular Orbital Comparisons==

{| class="wikitable"
!Benzene
!Borazine
!Comparison
|-
|[[File:ebr_benzene_mo21.png]]
|[[File:ebr_borazine_mo21.png]]
|xxxx
|-
|[[File:ebr_benzene_mo19.png]]
|[[File:ebr_borazine_mo19.png]]
|xxx
|-
|[[File:ebr_benzene_mo17.png]]
|[[File:ebr_borazine_mo17.png]]
|xxx
|}

=References=
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T12:06:54Z

Ebr16: /* Molecular Orbital Comparisons */

==BH3==

==='''B3LYP/3-21G level'''===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

=Aromaticty=

==Benzene==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Borazine==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Charge Distribution Comparison==
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==Molecular Orbital Comparisons==

{| class="wikitable"
!Benzene
!Borazine
!Comparison
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|xxxx
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|xxx
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|xxx
|}

=References=
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T11:30:21Z

Ebr16: /* Charge Distribution Comparison */

==BH3==

==='''B3LYP/3-21G level'''===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

=Aromaticty=

==Benzene==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Borazine==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Charge Distribution Comparison==
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==Molecular Orbital Comparisons==

=References=
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T11:18:32Z

Ebr16: /* Charge Distribution Comparison */

==BH3==

==='''B3LYP/3-21G level'''===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

=Aromaticty=

==Benzene==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Borazine==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Charge Distribution Comparison==
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

=References=
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T11:17:45Z

Ebr16: /* References */

==BH3==

==='''B3LYP/3-21G level'''===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

=Aromaticty=

==Benzene==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Borazine==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Charge Distribution Comparison===
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

=References=
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T11:17:09Z

Ebr16: /* Aromaticty */

==BH3==

==='''B3LYP/3-21G level'''===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

=Aromaticty=

==Benzene==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Borazine==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Charge Distribution Comparison===
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T11:15:43Z

Ebr16: /* BBr3 */

==BH3==

==='''B3LYP/3-21G level'''===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===
====Optimisation====

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Charge Distribution Comparison===
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T11:15:11Z

Ebr16: /* Energy Calculations */

==BH3==

==='''B3LYP/3-21G level'''===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==Energy Calculations==

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Charge Distribution Comparison===
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T11:14:46Z

Ebr16: /* NH3BH3 */

==BH3==

==='''B3LYP/3-21G level'''===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====
[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Energy Calculations===

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Charge Distribution Comparison===
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T11:13:52Z

Ebr16: /* IR - Molecular Vibrations */

==BH3==

==='''B3LYP/3-21G level'''===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Energy Calculations===

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Charge Distribution Comparison===
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T11:13:32Z

Ebr16: /* B3LYP/6-31G (d,p) level */

==BH3==

==='''B3LYP/3-21G level'''===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]
'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Energy Calculations===

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Charge Distribution Comparison===
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T11:12:59Z

Ebr16: /* BH3 */

==BH3==

==='''B3LYP/3-21G level'''===
====Optimisation====

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===
====Optimisation====

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

====Frequency Analysis====

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

====IR - Molecular Vibrations====

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]
'''IR Spectrum'''

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

====BH3 MO Diagram====
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Energy Calculations===

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Charge Distribution Comparison===
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T11:08:33Z

Ebr16:

==BH3==

==='''B3LYP/3-21G level'''===

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

===BH3 MO Diagram===
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Energy Calculations===

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Charge Distribution Comparison===
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50<ref name="Electro-ty" />) is more electronegative than hydrogen (2.1<ref name="Electro-ty" />) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07<ref name="Electro-ty" />) is more electronegative than hydrogen however boron (2.01<ref name="Electro-ty" />) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T11:07:03Z

Ebr16: /* References */

==BH3==

==='''B3LYP/3-21G level'''===

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

===BH3 MO Diagram===
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Energy Calculations===

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Charge Distribution Comparison===
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50) is more electronegative than hydrogen (2.1) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07) is more electronegative than hydrogen however boron (2.01) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
<ref name="Electro-ty">E.J, Little and M.M, Jones. ''J. Chem. Educ.'' 1960, '''37''', 231-233.
</references>

Inorganic EBR16

2018-05-24T11:02:37Z

Ebr16: /* Charge Distribution Comparison */

==BH3==

==='''B3LYP/3-21G level'''===

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

===BH3 MO Diagram===
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Energy Calculations===

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Charge Distribution Comparison===
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon (2.50) is more electronegative than hydrogen (2.1) is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine, nitrogen (3.07) is more electronegative than hydrogen however boron (2.01) is not; this leads to a negative charge forming on the hydrogens bound to boron, however a positive charge on the hydrogens bound to the nitrogen atoms. The electronegativity difference of the pairs (B&H vs. N&H) impacts the distribution of the charge; a smaller electronegativity difference between boron and hydrogen leads to a more even distribution of the charge (-0.747 to +0.747) whereas the higher electronegativity of nitrogen means the distribution is a lot more uneven (-1.102 to 0.432).

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
</references>

Inorganic EBR16

2018-05-24T10:34:53Z

Ebr16: /* Charge Distribution Comparison */

==BH3==

==='''B3LYP/3-21G level'''===

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

===BH3 MO Diagram===
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Energy Calculations===

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Charge Distribution Comparison===
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

These different charge distributions can be explained by considering the individual electronegativities of each constituent atom in the two molecules. For benzene, carbon is more electronegative than hydrogen is which leads to a slight positive charge forming on the hydrogen atoms which counteracts the negative forming on the carbon atoms. For borazine,

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
</references>

File:Ebr borazine charge.png

2018-05-23T15:24:10Z

Ebr16: Ebr16 uploaded a new version of File:Ebr borazine charge.png

File:Ebr benzene charge.png

2018-05-23T15:23:08Z

Ebr16: Ebr16 uploaded a new version of File:Ebr benzene charge.png

File:Ebr borazine charge.png

2018-05-23T15:18:52Z

Ebr16: Ebr16 uploaded a new version of File:Ebr borazine charge.png

File:Ebr borazine charge.png

2018-05-23T15:16:17Z

Ebr16:

Inorganic EBR16

2018-05-23T15:16:04Z

Ebr16: /* Charge Distribution Comparison */

==BH3==

==='''B3LYP/3-21G level'''===

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

===BH3 MO Diagram===
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Energy Calculations===

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Charge Distribution Comparison===
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[File:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
</references>

File:Ebr benzene charge.png

2018-05-23T15:15:36Z

Ebr16:

Inorganic EBR16

2018-05-23T15:15:19Z

Ebr16:

==BH3==

==='''B3LYP/3-21G level'''===

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

===BH3 MO Diagram===
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Energy Calculations===

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Charge Distribution Comparison===
{| class="wikitable"
!Benzene
!Borazine
|-
|[[File:ebr_benzene_charge.png]]
|[[Filre:ebr_borazine_charge.png]]
|-
|Hydrogen = 0.239
|Hydrogen = -0.747 (bound to B) & 0.432 (bound to N)
|-
|Carbon = -0.239
|Boron = 0.747 Nitrogen = -1.102
|}

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
</references>

Inorganic EBR16

2018-05-23T15:09:46Z

Ebr16: /* Aromaticty */

==BH3==

==='''B3LYP/3-21G level'''===

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

===BH3 MO Diagram===
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Energy Calculations===

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Charge Distribution Comparison===

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
</references>

Inorganic EBR16

2018-05-23T15:01:47Z

Ebr16: /* B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br */

==BH3==

==='''B3LYP/3-21G level'''===

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

===BH3 MO Diagram===
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Energy Calculations===

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
</references>

Inorganic EBR16

2018-05-23T15:00:51Z

Ebr16:

==BH3==

==='''B3LYP/3-21G level'''===

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>Optimised Borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

===BH3 MO Diagram===
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>Optimised Ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>Optimised Aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Energy Calculations===

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>Optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>Optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
</references>

Inorganic EBR16

2018-05-23T14:58:55Z

Ebr16: /* B3LYP/6-31G (d,p) level */

==BH3==

==='''B3LYP/3-21G level'''===

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>optimised borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

===BH3 MO Diagram===
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>optimised ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>optimised aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Energy Calculations===

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

<jmol><jmolApplet>
<title>optimised Borazine molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BORAZINE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
</references>

Inorganic EBR16

2018-05-23T14:58:17Z

Ebr16: /* B3LYP/6-31G (d,p) level */

==BH3==

==='''B3LYP/3-21G level'''===

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>optimised borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

===BH3 MO Diagram===
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>optimised ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>optimised aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Energy Calculations===

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

<jmol><jmolApplet>
<title>optimised Benzene molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BENZENE_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
</references>

Inorganic EBR16

2018-05-23T14:56:08Z

Ebr16:

==BH3==

==='''B3LYP/3-21G level'''===

[[File:ebr_bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000217 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000900 0.001800 YES
RMS Displacement 0.000441 0.001200 YES
</pre>

==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_bh3_summary2.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000049 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000128 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BH3_FREQ.log| EBR_BH3_FREQ.log]]

<pre>
Low frequencies --- -0.4059 -0.1955 -0.0054 25.3481 27.3325 27.3356
Low frequencies --- 1163.1913 1213.3139 1213.3166
</pre>

<jmol><jmolApplet>
<title>optimised borane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{| class="wikitable"
!Wavelength
!Intensity
!Symmetry
!IR Active?
!Type
|-
|1163
|93
|A2<nowiki>''</nowiki>
|YES
|OUT-OF-PLANE BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|1213
|14
|E'
|YES
|BEND
|-
|2582
|0
|A1'
|NO
|SYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|-
|2715
|126
|E'
|YES
|ASYMMETRIC STRETCH
|}

[[File:EBR_BH3_IR_SPECTRUM.png]]

While there is six vibrational modes for BH3, there are two degenerate pairs and one IR inactive mode. The mode at 2582 cm-1 is the IR inactive and this is due to no net change in dipole moment. Then, the modes at 1213 cm-1 and 2715 cm-1 are the two degenerate pairs of modes so they overlap and are only seen as one peak per pair. Thus, the IR spectrum only shows three peaks present.

===BH3 MO Diagram===
[[File:mo_bh3.jpeg]]

==NH3==

==='''B3LYP/6-31G (d,p) level'''===
[[File:ebr_nh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000006 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000012 0.001800 YES
RMS Displacement 0.000008 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3_FREQ.log| EBR_NH3_FREQ.log]]

<pre>
Low frequencies --- -11.6527 -11.6490 -0.0047 0.0332 0.1312 25.5724
Low frequencies --- 1089.6616 1694.1736 1694.1736
</pre>

<jmol><jmolApplet>
<title>optimised ammonia molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

==NH3BH3==
==='''B3LYP/6-31G (d,p) level'''===

[[File:ebr_nh3bh3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000111 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.000662 0.001800 YES
RMS Displacement 0.000436 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_NH3BH3_FREQ.log| EBR_NH3BH3_FREQ.log]]

<pre>
Low frequencies --- 0.0006 0.0008 0.0014 16.6458 26.2463 40.6987
Low frequencies --- 266.5672 632.3100 639.3297
</pre>

<jmol><jmolApplet>
<title>optimised aminoborane molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_NH3BH3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

===Energy Calculations===

* E(BH3) = -26.61532363 au
* E(NH3) = -56.55776873 au
* E(NH3BH3) = -83.22468893 au

'''ΔE = E(NH3BH3) - [E(NH3)+E(BH3)] = -0.05159657 au'''

1 au = 1 hartree = 2625.50 kJmol-1

'''ΔE = -0.05159657 * 2625.50 = -135 kJmol-1

In order to evaluate how strong the B-N bond is, we can compare it to a C-C bond. Ethane is isoelectronic to aminoborane thus comparing the B-N and C-C bond (346 kJmol-1<ref name="CCbondE" />) it can be inferred that the B-N is a weak bond as it is weaker than that of the analogous C-C species.

==BBr3==

==='''B3LYP/6-31G (d,p) level for B & LanL2DZ level for Br'''===

[[File:ebr_bbr3_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000008 0.000450 YES
RMS Force 0.000005 0.000300 YES
Maximum Displacement 0.000036 0.001800 YES
RMS Displacement 0.000023 0.001200 YES
</pre>

Frequency analysis log file [[Media:EBR_BBR3_FREQ.log| EBR_BBR3_FREQ.log]]

<pre>
Low frequencies --- -0.0137 -0.0064 -0.0047 2.4315 2.4315 4.8421
Low frequencies --- 155.9631 155.9651 267.7052
</pre>

<jmol><jmolApplet>
<title>optimised BBr3 molecule</title>
<color>lightgrey</color>
<size>200</size>
<uploadedFileContents>EBR_BBR3_FREQ.log</uploadedFileContents>
</jmolApplet></jmol>

{{DOI|10042/202444}}<ref name="DSpace" />

==Aromaticty==

===Benzene===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_benzene_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000198 0.000450 YES
RMS Force 0.000082 0.000300 YES
Maximum Displacement 0.000849 0.001800 YES
RMS Displacement 0.000305 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BENZENE_FREQ.log| EBR_BENZENE_FREQ.log]]

<pre>
Low frequencies --- -11.6728 -0.0005 0.0005 0.0008 6.6686 15.6846
Low frequencies --- 414.0392 414.6031 621.0860
</pre>

===Borazine===
===='''B3LYP/6-31G (d,p) level'''====

[[File:ebr_borazine_summary.png]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.000276 0.001800 YES
RMS Displacement 0.000077 0.001200 YES

</pre>

Frequency analysis log file [[Media:EBR_BORAZINE_FREQ.log| EBR_BORAZINE_FREQ.log]]

<pre>
Low frequencies --- -8.7403 -0.0006 -0.0005 -0.0005 9.0273 12.3082
Low frequencies --- 288.5748 290.5192 404.2343
</pre>

==References==
<references>
<ref name="CCbondE">This is the reference.</ref>
<ref name="DSpace">Emily Ramsay (2018) DOI: 202444.</ref>
</references>

File:EBR BORAZINE FREQ.log

2018-05-23T14:55:06Z

Ebr16:

File:Ebr borazine summary.png

2018-05-23T14:54:44Z

Ebr16:

File:EBR BENZENE FREQ.log

2018-05-23T14:54:25Z

Ebr16: