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File:AK01331511 mo al trans analysis.PNG

2019-05-19T16:49:59Z

Ak7317: Ak7317 uploaded a new version of File:AK01331511 mo al trans analysis.PNG

File:AK01331511 mo al trans analysis.PNG

2019-05-19T16:47:52Z

Ak7317: Ak7317 uploaded a new version of File:AK01331511 mo al trans analysis.PNG

File:AK01331511 mo al trans analysis.PNG

2019-05-19T16:46:57Z

Ak7317: Ak7317 uploaded a new version of File:AK01331511 mo al trans analysis.PNG

Rep:Mod:inorganiclab01331511

2019-05-19T16:43:29Z

Ak7317: /* Energies */

=Second Year Inorganic Lab=

== Revision section ==

=== BH3 ===

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>BH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 new bh3 summary.PNG|none|thumb|BH3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000161 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000638 0.001800 YES
RMS Displacement 0.000418 0.001200 YES
</pre>

[[Media:AK BH3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853

Low frequencies --- 1163.6049 1213.5924 1213.5951
</pre>

==== Frequencies ====

{| class="wikitable" border="1"
|+ BH3 IR stretches
! Wavenumber (cm-1) || Intensity (arbitrary units) || Symmetry || IR active? || Type
|-
| 1164 || 92 || A2" || YES || Out-of-plane bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 2580 || 0 || A1' || NO || Symmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|}

[[File:Ak bh3 ir spectrum fun.png|none|thumb|BH3 IR spectrum.]]

The IR shows only 3 peaks instead of 6 listed in the frequency table. There are two degenerate pairs of stretches/bends (of the same energy hence shown as a single signal, 1214 cm-1 bends and 2713 cm-1 asymmetric stretches). The symmetric stretch at 2580 has an intensity of 0 hence is not IR active, as it does not have a change in dipole present.

==== MO diagram / Energies ====

[[File:Ak01331511 bh3 mo.PNG|none|thumb| BH3 MO diagram <ref name="BH3Mo" />.]]

As can be seen from the diagram, the MO theory results in general molecular orbital's shapes, which correspond to the ones computed using Gauss function. The main difference is in drawing/representation, as the computed MO diagrams contain the clearly distinguishable nodes (at the places with out-of-phase overlap), as well as the orbitals (their overlap) is shown as single units, rather than the individual atomic orbitals overlapping. Thus it can be concluded that MO theory can be used for qualitative purposes.

=== Association energiesː Ammonia-Borane ===

==== Ammonia (NH3) ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>NH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NH3 FREQUENCIES C3V.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Nh3summarytable01331511.PNG|none|thumb|NH3 optimized molecule summary table.]]

<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>

[[Media:AK NH3 FREQUENCIES C3V.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -8.5223 -8.4750 -0.0033 0.0335 0.1919 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

</pre>

==== Ammonia-Borane ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>Ammonia-Borane optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BORANE OPTIMIZATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 borane summary table.PNG|none|thumb|Ammonia-Borane optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000042 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000063 0.001200 YES

</pre>

[[Media:AK BORANE OPTIMIZATION.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.1201 -0.0605 -0.0200 14.5731 14.7916 18.0595
Low frequencies --- 263.6593 632.7481 639.2050

</pre>

==== Energy calculation ====

E(NH3)= -56.558 AU
E(BH3)= -26.615 AU
E(NH3BH3)= -83.225 AU

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = 0.052 AU, = 140 kJ/mol

1 au = 2625.5 kJ/mol

The strength of the interaction can be considered as 'medium'. It is lower in comparison to the average B-N bond strength (B̠-N, 389 kJ/mol <ref name="BNbond"/>), but still higher than dipole-dipole intermolecular interactions (2-8 kJ/mol).

=== NI3, Basis sets and Pseudo-potentials ===

N B3LYP/6-31G(d,p)
I B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>NI3 optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NI3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

Optimised N-I distance = 2.18 A

[[File:Ak01331511 ni3 summary table.PNG|none|thumb|NI3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000011 0.001200 YES

</pre>

[[Media:AK NI3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -12.5522 -12.5460 -6.0047 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9977 147.3377

</pre>

== Project Partː MAIN GROUP HALIDES (Lewis acids and bases) ==

=== 5 possible AlCl4Br2 isomers ===

[[File:Ak01331511 proper 5 isomers.png|none|thumb|5 possible isomers for AlCl4Br2 molecule.]]

=== AlCl4Br2 Br bridging isomer ===
Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Br Bridging optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK01331511 alum br summary.PNG|none|thumb|AlCL4Br2 Br Bridging optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000055 0.000450 YES
RMS Force 0.000023 0.000300 YES
Maximum Displacement 0.000835 0.001800 YES
RMS Displacement 0.000304 0.001200 YES

</pre>

[[Media:AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.0003 0.0000 0.0000 0.2429 2.0847 3.6746
Low frequencies --- 16.8583 52.4440 72.9768

</pre>

=== AlCl4Br2 Cl bridging trans-isomer ===

Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Cl Bridging trans optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK AL TRANS INITIAL OPT AND FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK Alumin trans summary table.PNG|none|thumb|AlCL4Br2 Cl Bridging trans optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000026 0.000300 YES
Maximum Displacement 0.000950 0.001800 YES
RMS Displacement 0.000449 0.001200 YES

</pre>

[[Media:AK AL TRANS INITIAL OPT AND FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -3.5809 0.0000 0.0000 0.0000 2.3120 2.9354
Low frequencies --- 17.9674 40.4527 64.5589

</pre>

=== AlCl2Br ===

Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title> AlCl2Br optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK ALCLBR INITIAL OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 AlBrCl2 PROPER summary table.PNG|none|thumb|AlBrCl2 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000205 0.000450 YES
RMS Force 0.000096 0.000300 YES
Maximum Displacement 0.001133 0.001800 YES
RMS Displacement 0.000778 0.001200 YES

</pre>

Following are the frequencies for the optimised AlCl2Br molecule. As can be seen from the analysis, some variables from the item table did not converge, which indicates that the potential energy surface is very flat. The information is included for referenceː

<pre>
Item Value Threshold Converged?
Maximum Force 0.000205 0.000450 YES
RMS Force 0.000096 0.000300 YES
Maximum Displacement 0.002559 0.001800 NO
RMS Displacement 0.002272 0.001200 NO

</pre>

[[Media:AK ALCLBR OPT FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.0004 0.0000 0.0000 0.3591 4.4018 5.3444
Low frequencies --- 108.1390 119.7508 168.4249

</pre>

=== Energies ===

Al2Cl4Br2 Br bridging molecule = -90.462 au = -237510 kJ/mol

Al2Cl4Br2 Cl trans bridging molecule = -90.473 au = -237540 kJ/mol

1 au = 2625.5 kJ/mol

AlCl2Br = -45.219 au = - 118720 kJ/mol

Dissociation Energy: -237540 - (-118720 x 2) = -100 kJ/mol
The dissociation reaction is endothermic, showing that AlCl2Br is more stable.

Stability Discussionː
Cl-Cl trans isomer shows greater stability (lower energy) than Br bridging isomer. The bridging bonds are 3c-2e, which are longer and weaker than ‘normal’ 2c-2e bonds. The reason for greater stability can be associated with the more matching Cl/Al atomic sizes (hence atomic orbitals of similar sizes) as they are both from period 3 (Br – period 4), therefore the molecular orbital overlap during bond formation is better hence the interactions for the weaker connecting bonds are stronger, which overall increase the stability.

=== Molecular Orbital analysis ===

Lowest energy conformer - Al2Cl4Br2 Cl trans bridging molecule.

[[File:AK01331511 mo al trans analysis.PNG|none|thumb|x3 MO analysis for Al2Cl4Br2 trans isomer.]]

== References ==
<references>
<ref name="BH3Mo">T. Hunt, Figure 5 Annotated MO diagram for BH3, presented in part at the Lecture 4 Tutorial Problem Model Answers, Imperial College London, London, November, 2018.</ref>
<ref name="BNbond">T. T. L. Cottrell, The Strengths of Chemical Bonds, 2d ed., Butterworth, London, 1958; B. deB. Darwent, National
Standard Reference Data Series, NationalBureau of Standards, no. 31, Washington, 1970; S. W. Benson, J. Chem. Educ.
42:502 (1965); and J. A. Kerr, Chem. Rev. 66:465 (1966). [Available fromː
https://labs.chem.ucsb.edu/zakarian/armen/11---bonddissociationenergy.pdf] </ref>
</references>

File:AK01331511 mo al trans analysis.PNG

2019-05-19T16:41:56Z

Ak7317:

Rep:Mod:inorganiclab01331511

2019-05-19T16:33:07Z

Ak7317: /* Project Partː MAIN GROUP HALIDES (Lewis acids and bases) */

=Second Year Inorganic Lab=

== Revision section ==

=== BH3 ===

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>BH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 new bh3 summary.PNG|none|thumb|BH3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000161 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000638 0.001800 YES
RMS Displacement 0.000418 0.001200 YES
</pre>

[[Media:AK BH3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853

Low frequencies --- 1163.6049 1213.5924 1213.5951
</pre>

==== Frequencies ====

{| class="wikitable" border="1"
|+ BH3 IR stretches
! Wavenumber (cm-1) || Intensity (arbitrary units) || Symmetry || IR active? || Type
|-
| 1164 || 92 || A2" || YES || Out-of-plane bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 2580 || 0 || A1' || NO || Symmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|}

[[File:Ak bh3 ir spectrum fun.png|none|thumb|BH3 IR spectrum.]]

The IR shows only 3 peaks instead of 6 listed in the frequency table. There are two degenerate pairs of stretches/bends (of the same energy hence shown as a single signal, 1214 cm-1 bends and 2713 cm-1 asymmetric stretches). The symmetric stretch at 2580 has an intensity of 0 hence is not IR active, as it does not have a change in dipole present.

==== MO diagram / Energies ====

[[File:Ak01331511 bh3 mo.PNG|none|thumb| BH3 MO diagram <ref name="BH3Mo" />.]]

As can be seen from the diagram, the MO theory results in general molecular orbital's shapes, which correspond to the ones computed using Gauss function. The main difference is in drawing/representation, as the computed MO diagrams contain the clearly distinguishable nodes (at the places with out-of-phase overlap), as well as the orbitals (their overlap) is shown as single units, rather than the individual atomic orbitals overlapping. Thus it can be concluded that MO theory can be used for qualitative purposes.

=== Association energiesː Ammonia-Borane ===

==== Ammonia (NH3) ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>NH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NH3 FREQUENCIES C3V.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Nh3summarytable01331511.PNG|none|thumb|NH3 optimized molecule summary table.]]

<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>

[[Media:AK NH3 FREQUENCIES C3V.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -8.5223 -8.4750 -0.0033 0.0335 0.1919 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

</pre>

==== Ammonia-Borane ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>Ammonia-Borane optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BORANE OPTIMIZATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 borane summary table.PNG|none|thumb|Ammonia-Borane optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000042 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000063 0.001200 YES

</pre>

[[Media:AK BORANE OPTIMIZATION.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.1201 -0.0605 -0.0200 14.5731 14.7916 18.0595
Low frequencies --- 263.6593 632.7481 639.2050

</pre>

==== Energy calculation ====

E(NH3)= -56.558 AU
E(BH3)= -26.615 AU
E(NH3BH3)= -83.225 AU

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = 0.052 AU, = 140 kJ/mol

1 au = 2625.5 kJ/mol

The strength of the interaction can be considered as 'medium'. It is lower in comparison to the average B-N bond strength (B̠-N, 389 kJ/mol <ref name="BNbond"/>), but still higher than dipole-dipole intermolecular interactions (2-8 kJ/mol).

=== NI3, Basis sets and Pseudo-potentials ===

N B3LYP/6-31G(d,p)
I B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>NI3 optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NI3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

Optimised N-I distance = 2.18 A

[[File:Ak01331511 ni3 summary table.PNG|none|thumb|NI3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000011 0.001200 YES

</pre>

[[Media:AK NI3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -12.5522 -12.5460 -6.0047 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9977 147.3377

</pre>

== Project Partː MAIN GROUP HALIDES (Lewis acids and bases) ==

=== 5 possible AlCl4Br2 isomers ===

[[File:Ak01331511 proper 5 isomers.png|none|thumb|5 possible isomers for AlCl4Br2 molecule.]]

=== AlCl4Br2 Br bridging isomer ===
Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Br Bridging optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK01331511 alum br summary.PNG|none|thumb|AlCL4Br2 Br Bridging optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000055 0.000450 YES
RMS Force 0.000023 0.000300 YES
Maximum Displacement 0.000835 0.001800 YES
RMS Displacement 0.000304 0.001200 YES

</pre>

[[Media:AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.0003 0.0000 0.0000 0.2429 2.0847 3.6746
Low frequencies --- 16.8583 52.4440 72.9768

</pre>

=== AlCl4Br2 Cl bridging trans-isomer ===

Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Cl Bridging trans optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK AL TRANS INITIAL OPT AND FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK Alumin trans summary table.PNG|none|thumb|AlCL4Br2 Cl Bridging trans optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000026 0.000300 YES
Maximum Displacement 0.000950 0.001800 YES
RMS Displacement 0.000449 0.001200 YES

</pre>

[[Media:AK AL TRANS INITIAL OPT AND FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -3.5809 0.0000 0.0000 0.0000 2.3120 2.9354
Low frequencies --- 17.9674 40.4527 64.5589

</pre>

=== AlCl2Br ===

Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title> AlCl2Br optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK ALCLBR INITIAL OPT.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 AlBrCl2 PROPER summary table.PNG|none|thumb|AlBrCl2 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000205 0.000450 YES
RMS Force 0.000096 0.000300 YES
Maximum Displacement 0.001133 0.001800 YES
RMS Displacement 0.000778 0.001200 YES

</pre>

Following are the frequencies for the optimised AlCl2Br molecule. As can be seen from the analysis, some variables from the item table did not converge, which indicates that the potential energy surface is very flat. The information is included for referenceː

<pre>
Item Value Threshold Converged?
Maximum Force 0.000205 0.000450 YES
RMS Force 0.000096 0.000300 YES
Maximum Displacement 0.002559 0.001800 NO
RMS Displacement 0.002272 0.001200 NO

</pre>

[[Media:AK ALCLBR OPT FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.0004 0.0000 0.0000 0.3591 4.4018 5.3444
Low frequencies --- 108.1390 119.7508 168.4249

</pre>

=== Energies ===

Al2Cl4Br2 Br bridging molecule = -90.462 au = -237510 kJ/mol

Al2Cl4Br2 Cl trans bridging molecule = -90.473 au = -237540 kJ/mol

1 au = 2625.5 kJ/mol

AlCl2Br = -45.219 au = - 118720 kJ/mol

Dissociation Energy: -237540 - (-118720 x 2) = -100 kJ/mol
The dissociation reaction is endothermic, showing that AlCl2Br is more stable.

Stability Discussionː
Cl-Cl trans isomer shows greater stability (lower energy) than Br bridging isomer. The bridging bonds are 3c-2e, which are longer and weaker than ‘normal’ 2c-2e bonds. The reason for greater stability can be associated with the more matching Cl/Al atomic sizes (hence atomic orbitals of similar sizes) as they are both from period 3 (Br – period 4), therefore the molecular orbital overlap during bond formation is better hence the interactions for the weaker connecting bonds are stronger, which overall increase the stability.

== References ==
<references>
<ref name="BH3Mo">T. Hunt, Figure 5 Annotated MO diagram for BH3, presented in part at the Lecture 4 Tutorial Problem Model Answers, Imperial College London, London, November, 2018.</ref>
<ref name="BNbond">T. T. L. Cottrell, The Strengths of Chemical Bonds, 2d ed., Butterworth, London, 1958; B. deB. Darwent, National
Standard Reference Data Series, NationalBureau of Standards, no. 31, Washington, 1970; S. W. Benson, J. Chem. Educ.
42:502 (1965); and J. A. Kerr, Chem. Rev. 66:465 (1966). [Available fromː
https://labs.chem.ucsb.edu/zakarian/armen/11---bonddissociationenergy.pdf] </ref>
</references>

File:AK ALCLBR OPT FREQ.LOG

2019-05-19T16:31:27Z

Ak7317: Ak7317 uploaded a new version of File:AK ALCLBR OPT FREQ.LOG

File:AK ALCLBR INITIAL OPT.LOG

2019-05-19T16:24:57Z

Ak7317:

Rep:Mod:inorganiclab01331511

2019-05-19T16:23:32Z

Ak7317: /* Energies */

=Second Year Inorganic Lab=

== Revision section ==

=== BH3 ===

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>BH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 new bh3 summary.PNG|none|thumb|BH3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000161 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000638 0.001800 YES
RMS Displacement 0.000418 0.001200 YES
</pre>

[[Media:AK BH3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853

Low frequencies --- 1163.6049 1213.5924 1213.5951
</pre>

==== Frequencies ====

{| class="wikitable" border="1"
|+ BH3 IR stretches
! Wavenumber (cm-1) || Intensity (arbitrary units) || Symmetry || IR active? || Type
|-
| 1164 || 92 || A2" || YES || Out-of-plane bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 2580 || 0 || A1' || NO || Symmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|}

[[File:Ak bh3 ir spectrum fun.png|none|thumb|BH3 IR spectrum.]]

The IR shows only 3 peaks instead of 6 listed in the frequency table. There are two degenerate pairs of stretches/bends (of the same energy hence shown as a single signal, 1214 cm-1 bends and 2713 cm-1 asymmetric stretches). The symmetric stretch at 2580 has an intensity of 0 hence is not IR active, as it does not have a change in dipole present.

==== MO diagram / Energies ====

[[File:Ak01331511 bh3 mo.PNG|none|thumb| BH3 MO diagram <ref name="BH3Mo" />.]]

As can be seen from the diagram, the MO theory results in general molecular orbital's shapes, which correspond to the ones computed using Gauss function. The main difference is in drawing/representation, as the computed MO diagrams contain the clearly distinguishable nodes (at the places with out-of-phase overlap), as well as the orbitals (their overlap) is shown as single units, rather than the individual atomic orbitals overlapping. Thus it can be concluded that MO theory can be used for qualitative purposes.

=== Association energiesː Ammonia-Borane ===

==== Ammonia (NH3) ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>NH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NH3 FREQUENCIES C3V.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Nh3summarytable01331511.PNG|none|thumb|NH3 optimized molecule summary table.]]

<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>

[[Media:AK NH3 FREQUENCIES C3V.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -8.5223 -8.4750 -0.0033 0.0335 0.1919 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

</pre>

==== Ammonia-Borane ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>Ammonia-Borane optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BORANE OPTIMIZATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 borane summary table.PNG|none|thumb|Ammonia-Borane optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000042 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000063 0.001200 YES

</pre>

[[Media:AK BORANE OPTIMIZATION.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.1201 -0.0605 -0.0200 14.5731 14.7916 18.0595
Low frequencies --- 263.6593 632.7481 639.2050

</pre>

==== Energy calculation ====

E(NH3)= -56.558 AU
E(BH3)= -26.615 AU
E(NH3BH3)= -83.225 AU

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = 0.052 AU, = 140 kJ/mol

1 au = 2625.5 kJ/mol

The strength of the interaction can be considered as 'medium'. It is lower in comparison to the average B-N bond strength (B̠-N, 389 kJ/mol <ref name="BNbond"/>), but still higher than dipole-dipole intermolecular interactions (2-8 kJ/mol).

=== NI3, Basis sets and Pseudo-potentials ===

N B3LYP/6-31G(d,p)
I B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>NI3 optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NI3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

Optimised N-I distance = 2.18 A

[[File:Ak01331511 ni3 summary table.PNG|none|thumb|NI3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000011 0.001200 YES

</pre>

[[Media:AK NI3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -12.5522 -12.5460 -6.0047 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9977 147.3377

</pre>

== Project Partː MAIN GROUP HALIDES (Lewis acids and bases) ==

=== 5 possible AlCl4Br2 isomers ===

[[File:Ak01331511 proper 5 isomers.png|none|thumb|5 possible isomers for AlCl4Br2 molecule.]]

=== AlCl4Br2 Br bridging isomer ===
Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Br Bridging optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK01331511 alum br summary.PNG|none|thumb|AlCL4Br2 Br Bridging optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000055 0.000450 YES
RMS Force 0.000023 0.000300 YES
Maximum Displacement 0.000835 0.001800 YES
RMS Displacement 0.000304 0.001200 YES

</pre>

[[Media:AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.0003 0.0000 0.0000 0.2429 2.0847 3.6746
Low frequencies --- 16.8583 52.4440 72.9768

</pre>

=== AlCl4Br2 Cl bridging trans-isomer ===

Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Cl Bridging trans optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK AL TRANS INITIAL OPT AND FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK Alumin trans summary table.PNG|none|thumb|AlCL4Br2 Cl Bridging trans optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000026 0.000300 YES
Maximum Displacement 0.000950 0.001800 YES
RMS Displacement 0.000449 0.001200 YES

</pre>

[[Media:AK AL TRANS INITIAL OPT AND FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -3.5809 0.0000 0.0000 0.0000 2.3120 2.9354
Low frequencies --- 17.9674 40.4527 64.5589

</pre>

=== AlCl2Br ===

Al, Br, Cl B3LYP/LanL2DZ

[[File:Ak01331511 AlBrCl2 PROPER summary table.PNG|none|thumb|AlBrCl2 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000205 0.000450 YES
RMS Force 0.000096 0.000300 YES
Maximum Displacement 0.001133 0.001800 YES
RMS Displacement 0.000778 0.001200 YES

</pre>

=== Energies ===

Al2Cl4Br2 Br bridging molecule = -90.462 au = -237510 kJ/mol

Al2Cl4Br2 Cl trans bridging molecule = -90.473 au = -237540 kJ/mol

1 au = 2625.5 kJ/mol

AlCl2Br = -45.219 au = - 118720 kJ/mol

Dissociation Energy: -237540 - (-118720 x 2) = -100 kJ/mol
The dissociation reaction is endothermic, showing that AlCl2Br is more stable.

Stability Discussionː
Cl-Cl trans isomer shows greater stability (lower energy) than Br bridging isomer. The bridging bonds are 3c-2e, which are longer and weaker than ‘normal’ 2c-2e bonds. The reason for greater stability can be associated with the more matching Cl/Al atomic sizes (hence atomic orbitals of similar sizes) as they are both from period 3 (Br – period 4), therefore the molecular orbital overlap during bond formation is better hence the interactions for the weaker connecting bonds are stronger, which overall increase the stability.

== References ==
<references>
<ref name="BH3Mo">T. Hunt, Figure 5 Annotated MO diagram for BH3, presented in part at the Lecture 4 Tutorial Problem Model Answers, Imperial College London, London, November, 2018.</ref>
<ref name="BNbond">T. T. L. Cottrell, The Strengths of Chemical Bonds, 2d ed., Butterworth, London, 1958; B. deB. Darwent, National
Standard Reference Data Series, NationalBureau of Standards, no. 31, Washington, 1970; S. W. Benson, J. Chem. Educ.
42:502 (1965); and J. A. Kerr, Chem. Rev. 66:465 (1966). [Available fromː
https://labs.chem.ucsb.edu/zakarian/armen/11---bonddissociationenergy.pdf] </ref>
</references>

Rep:Mod:inorganiclab01331511

2019-05-17T10:51:11Z

Ak7317: /* Project Partː MAIN GROUP HALIDES (Lewis acids and bases) */

=Second Year Inorganic Lab=

== Revision section ==

=== BH3 ===

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>BH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 new bh3 summary.PNG|none|thumb|BH3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000161 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000638 0.001800 YES
RMS Displacement 0.000418 0.001200 YES
</pre>

[[Media:AK BH3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853

Low frequencies --- 1163.6049 1213.5924 1213.5951
</pre>

==== Frequencies ====

{| class="wikitable" border="1"
|+ BH3 IR stretches
! Wavenumber (cm-1) || Intensity (arbitrary units) || Symmetry || IR active? || Type
|-
| 1164 || 92 || A2" || YES || Out-of-plane bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 2580 || 0 || A1' || NO || Symmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|}

[[File:Ak bh3 ir spectrum fun.png|none|thumb|BH3 IR spectrum.]]

The IR shows only 3 peaks instead of 6 listed in the frequency table. There are two degenerate pairs of stretches/bends (of the same energy hence shown as a single signal, 1214 cm-1 bends and 2713 cm-1 asymmetric stretches). The symmetric stretch at 2580 has an intensity of 0 hence is not IR active, as it does not have a change in dipole present.

==== MO diagram / Energies ====

[[File:Ak01331511 bh3 mo.PNG|none|thumb| BH3 MO diagram <ref name="BH3Mo" />.]]

As can be seen from the diagram, the MO theory results in general molecular orbital's shapes, which correspond to the ones computed using Gauss function. The main difference is in drawing/representation, as the computed MO diagrams contain the clearly distinguishable nodes (at the places with out-of-phase overlap), as well as the orbitals (their overlap) is shown as single units, rather than the individual atomic orbitals overlapping. Thus it can be concluded that MO theory can be used for qualitative purposes.

=== Association energiesː Ammonia-Borane ===

==== Ammonia (NH3) ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>NH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NH3 FREQUENCIES C3V.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Nh3summarytable01331511.PNG|none|thumb|NH3 optimized molecule summary table.]]

<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>

[[Media:AK NH3 FREQUENCIES C3V.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -8.5223 -8.4750 -0.0033 0.0335 0.1919 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

</pre>

==== Ammonia-Borane ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>Ammonia-Borane optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BORANE OPTIMIZATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 borane summary table.PNG|none|thumb|Ammonia-Borane optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000042 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000063 0.001200 YES

</pre>

[[Media:AK BORANE OPTIMIZATION.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.1201 -0.0605 -0.0200 14.5731 14.7916 18.0595
Low frequencies --- 263.6593 632.7481 639.2050

</pre>

==== Energy calculation ====

E(NH3)= -56.558 AU
E(BH3)= -26.615 AU
E(NH3BH3)= -83.225 AU

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = 0.052 AU, = 140 kJ/mol

1 au = 2625.5 kJ/mol

The strength of the interaction can be considered as 'medium'. It is lower in comparison to the average B-N bond strength (B̠-N, 389 kJ/mol <ref name="BNbond"/>), but still higher than dipole-dipole intermolecular interactions (2-8 kJ/mol).

=== NI3, Basis sets and Pseudo-potentials ===

N B3LYP/6-31G(d,p)
I B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>NI3 optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NI3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

Optimised N-I distance = 2.18 A

[[File:Ak01331511 ni3 summary table.PNG|none|thumb|NI3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000011 0.001200 YES

</pre>

[[Media:AK NI3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -12.5522 -12.5460 -6.0047 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9977 147.3377

</pre>

== Project Partː MAIN GROUP HALIDES (Lewis acids and bases) ==

=== 5 possible AlCl4Br2 isomers ===

[[File:Ak01331511 proper 5 isomers.png|none|thumb|5 possible isomers for AlCl4Br2 molecule.]]

=== AlCl4Br2 Br bridging isomer ===
Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Br Bridging optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK01331511 alum br summary.PNG|none|thumb|AlCL4Br2 Br Bridging optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000055 0.000450 YES
RMS Force 0.000023 0.000300 YES
Maximum Displacement 0.000835 0.001800 YES
RMS Displacement 0.000304 0.001200 YES

</pre>

[[Media:AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.0003 0.0000 0.0000 0.2429 2.0847 3.6746
Low frequencies --- 16.8583 52.4440 72.9768

</pre>

=== AlCl4Br2 Cl bridging trans-isomer ===

Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Cl Bridging trans optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK AL TRANS INITIAL OPT AND FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK Alumin trans summary table.PNG|none|thumb|AlCL4Br2 Cl Bridging trans optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000026 0.000300 YES
Maximum Displacement 0.000950 0.001800 YES
RMS Displacement 0.000449 0.001200 YES

</pre>

[[Media:AK AL TRANS INITIAL OPT AND FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -3.5809 0.0000 0.0000 0.0000 2.3120 2.9354
Low frequencies --- 17.9674 40.4527 64.5589

</pre>

=== AlCl2Br ===

Al, Br, Cl B3LYP/LanL2DZ

[[File:Ak01331511 AlBrCl2 PROPER summary table.PNG|none|thumb|AlBrCl2 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000205 0.000450 YES
RMS Force 0.000096 0.000300 YES
Maximum Displacement 0.001133 0.001800 YES
RMS Displacement 0.000778 0.001200 YES

</pre>

=== Energies ===

AlCl4Br2 Br bridging molecule = -90.462 au = -237510 kJ/mol

AlCl4Br2 Cl trans bridging molecule = -90.473 au = -237540 kJ/mol

1 au = 2625.5 kJ/mol

AlCl2Br -

With respect to AlCl4Br2 Br-bridging and Cl-trans-bridging isomers, the latest has lower energy hence is more stable. ...

== References ==
<references>
<ref name="BH3Mo">T. Hunt, Figure 5 Annotated MO diagram for BH3, presented in part at the Lecture 4 Tutorial Problem Model Answers, Imperial College London, London, November, 2018.</ref>
<ref name="BNbond">T. T. L. Cottrell, The Strengths of Chemical Bonds, 2d ed., Butterworth, London, 1958; B. deB. Darwent, National
Standard Reference Data Series, NationalBureau of Standards, no. 31, Washington, 1970; S. W. Benson, J. Chem. Educ.
42:502 (1965); and J. A. Kerr, Chem. Rev. 66:465 (1966). [Available fromː
https://labs.chem.ucsb.edu/zakarian/armen/11---bonddissociationenergy.pdf] </ref>
</references>

File:Ak01331511 AlBrCl2 PROPER summary table.PNG

2019-05-17T10:46:46Z

Ak7317:

Rep:Mod:inorganiclab01331511

2019-05-17T10:21:23Z

Ak7317: /* Energies */

=Second Year Inorganic Lab=

== Revision section ==

=== BH3 ===

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>BH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 new bh3 summary.PNG|none|thumb|BH3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000161 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000638 0.001800 YES
RMS Displacement 0.000418 0.001200 YES
</pre>

[[Media:AK BH3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853

Low frequencies --- 1163.6049 1213.5924 1213.5951
</pre>

==== Frequencies ====

{| class="wikitable" border="1"
|+ BH3 IR stretches
! Wavenumber (cm-1) || Intensity (arbitrary units) || Symmetry || IR active? || Type
|-
| 1164 || 92 || A2" || YES || Out-of-plane bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 2580 || 0 || A1' || NO || Symmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|}

[[File:Ak bh3 ir spectrum fun.png|none|thumb|BH3 IR spectrum.]]

The IR shows only 3 peaks instead of 6 listed in the frequency table. There are two degenerate pairs of stretches/bends (of the same energy hence shown as a single signal, 1214 cm-1 bends and 2713 cm-1 asymmetric stretches). The symmetric stretch at 2580 has an intensity of 0 hence is not IR active, as it does not have a change in dipole present.

==== MO diagram / Energies ====

[[File:Ak01331511 bh3 mo.PNG|none|thumb| BH3 MO diagram <ref name="BH3Mo" />.]]

As can be seen from the diagram, the MO theory results in general molecular orbital's shapes, which correspond to the ones computed using Gauss function. The main difference is in drawing/representation, as the computed MO diagrams contain the clearly distinguishable nodes (at the places with out-of-phase overlap), as well as the orbitals (their overlap) is shown as single units, rather than the individual atomic orbitals overlapping. Thus it can be concluded that MO theory can be used for qualitative purposes.

=== Association energiesː Ammonia-Borane ===

==== Ammonia (NH3) ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>NH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NH3 FREQUENCIES C3V.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Nh3summarytable01331511.PNG|none|thumb|NH3 optimized molecule summary table.]]

<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>

[[Media:AK NH3 FREQUENCIES C3V.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -8.5223 -8.4750 -0.0033 0.0335 0.1919 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

</pre>

==== Ammonia-Borane ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>Ammonia-Borane optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BORANE OPTIMIZATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 borane summary table.PNG|none|thumb|Ammonia-Borane optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000042 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000063 0.001200 YES

</pre>

[[Media:AK BORANE OPTIMIZATION.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.1201 -0.0605 -0.0200 14.5731 14.7916 18.0595
Low frequencies --- 263.6593 632.7481 639.2050

</pre>

==== Energy calculation ====

E(NH3)= -56.558 AU
E(BH3)= -26.615 AU
E(NH3BH3)= -83.225 AU

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = 0.052 AU, = 140 kJ/mol

1 au = 2625.5 kJ/mol

The strength of the interaction can be considered as 'medium'. It is lower in comparison to the average B-N bond strength (B̠-N, 389 kJ/mol <ref name="BNbond"/>), but still higher than dipole-dipole intermolecular interactions (2-8 kJ/mol).

=== NI3, Basis sets and Pseudo-potentials ===

N B3LYP/6-31G(d,p)
I B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>NI3 optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NI3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

Optimised N-I distance = 2.18 A

[[File:Ak01331511 ni3 summary table.PNG|none|thumb|NI3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000011 0.001200 YES

</pre>

[[Media:AK NI3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -12.5522 -12.5460 -6.0047 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9977 147.3377

</pre>

== Project Partː MAIN GROUP HALIDES (Lewis acids and bases) ==

=== 5 possible AlCl4Br2 isomers ===

[[File:Ak01331511 proper 5 isomers.png|none|thumb|5 possible isomers for AlCl4Br2 molecule.]]

=== AlCl4Br2 Br bridging isomer ===
Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Br Bridging optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK01331511 alum br summary.PNG|none|thumb|AlCL4Br2 Br Bridging optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000055 0.000450 YES
RMS Force 0.000023 0.000300 YES
Maximum Displacement 0.000835 0.001800 YES
RMS Displacement 0.000304 0.001200 YES

</pre>

[[Media:AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.0003 0.0000 0.0000 0.2429 2.0847 3.6746
Low frequencies --- 16.8583 52.4440 72.9768

</pre>

=== AlCl4Br2 Cl bridging trans-isomer ===

Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Cl Bridging trans optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK AL TRANS INITIAL OPT AND FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK Alumin trans summary table.PNG|none|thumb|AlCL4Br2 Cl Bridging trans optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000026 0.000300 YES
Maximum Displacement 0.000950 0.001800 YES
RMS Displacement 0.000449 0.001200 YES

</pre>

[[Media:AK AL TRANS INITIAL OPT AND FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -3.5809 0.0000 0.0000 0.0000 2.3120 2.9354
Low frequencies --- 17.9674 40.4527 64.5589

</pre>

=== AlCl2Br ===

=== Energies ===

AlCl4Br2 Br bridging molecule = -90.462 au = -237510 kJ/mol

AlCl4Br2 Cl trans bridging molecule = -90.473 au = -237540 kJ/mol

1 au = 2625.5 kJ/mol

AlCl2Br -

With respect to AlCl4Br2 Br-bridging and Cl-trans-bridging isomers, the latest has lower energy hence is more stable. ...

== References ==
<references>
<ref name="BH3Mo">T. Hunt, Figure 5 Annotated MO diagram for BH3, presented in part at the Lecture 4 Tutorial Problem Model Answers, Imperial College London, London, November, 2018.</ref>
<ref name="BNbond">T. T. L. Cottrell, The Strengths of Chemical Bonds, 2d ed., Butterworth, London, 1958; B. deB. Darwent, National
Standard Reference Data Series, NationalBureau of Standards, no. 31, Washington, 1970; S. W. Benson, J. Chem. Educ.
42:502 (1965); and J. A. Kerr, Chem. Rev. 66:465 (1966). [Available fromː
https://labs.chem.ucsb.edu/zakarian/armen/11---bonddissociationenergy.pdf] </ref>
</references>

Rep:Mod:inorganiclab01331511

2019-05-17T09:58:48Z

Ak7317: /* 5 possible AlCl4Br2 isomers */

=Second Year Inorganic Lab=

== Revision section ==

=== BH3 ===

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>BH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 new bh3 summary.PNG|none|thumb|BH3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000161 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000638 0.001800 YES
RMS Displacement 0.000418 0.001200 YES
</pre>

[[Media:AK BH3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853

Low frequencies --- 1163.6049 1213.5924 1213.5951
</pre>

==== Frequencies ====

{| class="wikitable" border="1"
|+ BH3 IR stretches
! Wavenumber (cm-1) || Intensity (arbitrary units) || Symmetry || IR active? || Type
|-
| 1164 || 92 || A2" || YES || Out-of-plane bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 2580 || 0 || A1' || NO || Symmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|}

[[File:Ak bh3 ir spectrum fun.png|none|thumb|BH3 IR spectrum.]]

The IR shows only 3 peaks instead of 6 listed in the frequency table. There are two degenerate pairs of stretches/bends (of the same energy hence shown as a single signal, 1214 cm-1 bends and 2713 cm-1 asymmetric stretches). The symmetric stretch at 2580 has an intensity of 0 hence is not IR active, as it does not have a change in dipole present.

==== MO diagram / Energies ====

[[File:Ak01331511 bh3 mo.PNG|none|thumb| BH3 MO diagram <ref name="BH3Mo" />.]]

As can be seen from the diagram, the MO theory results in general molecular orbital's shapes, which correspond to the ones computed using Gauss function. The main difference is in drawing/representation, as the computed MO diagrams contain the clearly distinguishable nodes (at the places with out-of-phase overlap), as well as the orbitals (their overlap) is shown as single units, rather than the individual atomic orbitals overlapping. Thus it can be concluded that MO theory can be used for qualitative purposes.

=== Association energiesː Ammonia-Borane ===

==== Ammonia (NH3) ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>NH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NH3 FREQUENCIES C3V.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Nh3summarytable01331511.PNG|none|thumb|NH3 optimized molecule summary table.]]

<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>

[[Media:AK NH3 FREQUENCIES C3V.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -8.5223 -8.4750 -0.0033 0.0335 0.1919 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

</pre>

==== Ammonia-Borane ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>Ammonia-Borane optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BORANE OPTIMIZATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 borane summary table.PNG|none|thumb|Ammonia-Borane optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000042 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000063 0.001200 YES

</pre>

[[Media:AK BORANE OPTIMIZATION.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.1201 -0.0605 -0.0200 14.5731 14.7916 18.0595
Low frequencies --- 263.6593 632.7481 639.2050

</pre>

==== Energy calculation ====

E(NH3)= -56.558 AU
E(BH3)= -26.615 AU
E(NH3BH3)= -83.225 AU

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = 0.052 AU, = 140 kJ/mol

1 au = 2625.5 kJ/mol

The strength of the interaction can be considered as 'medium'. It is lower in comparison to the average B-N bond strength (B̠-N, 389 kJ/mol <ref name="BNbond"/>), but still higher than dipole-dipole intermolecular interactions (2-8 kJ/mol).

=== NI3, Basis sets and Pseudo-potentials ===

N B3LYP/6-31G(d,p)
I B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>NI3 optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NI3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

Optimised N-I distance = 2.18 A

[[File:Ak01331511 ni3 summary table.PNG|none|thumb|NI3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000011 0.001200 YES

</pre>

[[Media:AK NI3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -12.5522 -12.5460 -6.0047 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9977 147.3377

</pre>

== Project Partː MAIN GROUP HALIDES (Lewis acids and bases) ==

=== 5 possible AlCl4Br2 isomers ===

[[File:Ak01331511 proper 5 isomers.png|none|thumb|5 possible isomers for AlCl4Br2 molecule.]]

=== AlCl4Br2 Br bridging isomer ===
Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Br Bridging optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK01331511 alum br summary.PNG|none|thumb|AlCL4Br2 Br Bridging optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000055 0.000450 YES
RMS Force 0.000023 0.000300 YES
Maximum Displacement 0.000835 0.001800 YES
RMS Displacement 0.000304 0.001200 YES

</pre>

[[Media:AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.0003 0.0000 0.0000 0.2429 2.0847 3.6746
Low frequencies --- 16.8583 52.4440 72.9768

</pre>

=== AlCl4Br2 Cl bridging trans-isomer ===

Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Cl Bridging trans optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK AL TRANS INITIAL OPT AND FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK Alumin trans summary table.PNG|none|thumb|AlCL4Br2 Cl Bridging trans optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000026 0.000300 YES
Maximum Displacement 0.000950 0.001800 YES
RMS Displacement 0.000449 0.001200 YES

</pre>

[[Media:AK AL TRANS INITIAL OPT AND FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -3.5809 0.0000 0.0000 0.0000 2.3120 2.9354
Low frequencies --- 17.9674 40.4527 64.5589

</pre>

=== AlCl2Br ===

=== Energies ===

AlCl4Br2 Br bridging trans molecule -

AlCl4Br2 Cl bridging molecule -

AlCl2Br -

== References ==
<references>
<ref name="BH3Mo">T. Hunt, Figure 5 Annotated MO diagram for BH3, presented in part at the Lecture 4 Tutorial Problem Model Answers, Imperial College London, London, November, 2018.</ref>
<ref name="BNbond">T. T. L. Cottrell, The Strengths of Chemical Bonds, 2d ed., Butterworth, London, 1958; B. deB. Darwent, National
Standard Reference Data Series, NationalBureau of Standards, no. 31, Washington, 1970; S. W. Benson, J. Chem. Educ.
42:502 (1965); and J. A. Kerr, Chem. Rev. 66:465 (1966). [Available fromː
https://labs.chem.ucsb.edu/zakarian/armen/11---bonddissociationenergy.pdf] </ref>
</references>

File:Ak01331511 proper 5 isomers.png

2019-05-17T09:58:27Z

Ak7317:

Rep:Mod:inorganiclab01331511

2019-05-17T09:51:08Z

Ak7317: /* Project Partː MAIN GROUP HALIDES (Lewis acids and bases) */

=Second Year Inorganic Lab=

== Revision section ==

=== BH3 ===

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>BH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 new bh3 summary.PNG|none|thumb|BH3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000161 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000638 0.001800 YES
RMS Displacement 0.000418 0.001200 YES
</pre>

[[Media:AK BH3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853

Low frequencies --- 1163.6049 1213.5924 1213.5951
</pre>

==== Frequencies ====

{| class="wikitable" border="1"
|+ BH3 IR stretches
! Wavenumber (cm-1) || Intensity (arbitrary units) || Symmetry || IR active? || Type
|-
| 1164 || 92 || A2" || YES || Out-of-plane bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 2580 || 0 || A1' || NO || Symmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|}

[[File:Ak bh3 ir spectrum fun.png|none|thumb|BH3 IR spectrum.]]

The IR shows only 3 peaks instead of 6 listed in the frequency table. There are two degenerate pairs of stretches/bends (of the same energy hence shown as a single signal, 1214 cm-1 bends and 2713 cm-1 asymmetric stretches). The symmetric stretch at 2580 has an intensity of 0 hence is not IR active, as it does not have a change in dipole present.

==== MO diagram / Energies ====

[[File:Ak01331511 bh3 mo.PNG|none|thumb| BH3 MO diagram <ref name="BH3Mo" />.]]

As can be seen from the diagram, the MO theory results in general molecular orbital's shapes, which correspond to the ones computed using Gauss function. The main difference is in drawing/representation, as the computed MO diagrams contain the clearly distinguishable nodes (at the places with out-of-phase overlap), as well as the orbitals (their overlap) is shown as single units, rather than the individual atomic orbitals overlapping. Thus it can be concluded that MO theory can be used for qualitative purposes.

=== Association energiesː Ammonia-Borane ===

==== Ammonia (NH3) ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>NH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NH3 FREQUENCIES C3V.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Nh3summarytable01331511.PNG|none|thumb|NH3 optimized molecule summary table.]]

<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>

[[Media:AK NH3 FREQUENCIES C3V.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -8.5223 -8.4750 -0.0033 0.0335 0.1919 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

</pre>

==== Ammonia-Borane ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>Ammonia-Borane optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BORANE OPTIMIZATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 borane summary table.PNG|none|thumb|Ammonia-Borane optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000042 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000063 0.001200 YES

</pre>

[[Media:AK BORANE OPTIMIZATION.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.1201 -0.0605 -0.0200 14.5731 14.7916 18.0595
Low frequencies --- 263.6593 632.7481 639.2050

</pre>

==== Energy calculation ====

E(NH3)= -56.558 AU
E(BH3)= -26.615 AU
E(NH3BH3)= -83.225 AU

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = 0.052 AU, = 140 kJ/mol

1 au = 2625.5 kJ/mol

The strength of the interaction can be considered as 'medium'. It is lower in comparison to the average B-N bond strength (B̠-N, 389 kJ/mol <ref name="BNbond"/>), but still higher than dipole-dipole intermolecular interactions (2-8 kJ/mol).

=== NI3, Basis sets and Pseudo-potentials ===

N B3LYP/6-31G(d,p)
I B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>NI3 optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NI3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

Optimised N-I distance = 2.18 A

[[File:Ak01331511 ni3 summary table.PNG|none|thumb|NI3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000011 0.001200 YES

</pre>

[[Media:AK NI3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -12.5522 -12.5460 -6.0047 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9977 147.3377

</pre>

== Project Partː MAIN GROUP HALIDES (Lewis acids and bases) ==

=== 5 possible AlCl4Br2 isomers ===

[[File:Ak01331511 5 isomers.png|none|thumb|5 possible isomers for AlCl4Br2 molecule.]]

=== AlCl4Br2 Br bridging isomer ===
Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Br Bridging optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK01331511 alum br summary.PNG|none|thumb|AlCL4Br2 Br Bridging optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000055 0.000450 YES
RMS Force 0.000023 0.000300 YES
Maximum Displacement 0.000835 0.001800 YES
RMS Displacement 0.000304 0.001200 YES

</pre>

[[Media:AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.0003 0.0000 0.0000 0.2429 2.0847 3.6746
Low frequencies --- 16.8583 52.4440 72.9768

</pre>

=== AlCl4Br2 Cl bridging trans-isomer ===

Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Cl Bridging trans optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK AL TRANS INITIAL OPT AND FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK Alumin trans summary table.PNG|none|thumb|AlCL4Br2 Cl Bridging trans optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000026 0.000300 YES
Maximum Displacement 0.000950 0.001800 YES
RMS Displacement 0.000449 0.001200 YES

</pre>

[[Media:AK AL TRANS INITIAL OPT AND FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -3.5809 0.0000 0.0000 0.0000 2.3120 2.9354
Low frequencies --- 17.9674 40.4527 64.5589

</pre>

=== AlCl2Br ===

=== Energies ===

AlCl4Br2 Br bridging trans molecule -

AlCl4Br2 Cl bridging molecule -

AlCl2Br -

== References ==
<references>
<ref name="BH3Mo">T. Hunt, Figure 5 Annotated MO diagram for BH3, presented in part at the Lecture 4 Tutorial Problem Model Answers, Imperial College London, London, November, 2018.</ref>
<ref name="BNbond">T. T. L. Cottrell, The Strengths of Chemical Bonds, 2d ed., Butterworth, London, 1958; B. deB. Darwent, National
Standard Reference Data Series, NationalBureau of Standards, no. 31, Washington, 1970; S. W. Benson, J. Chem. Educ.
42:502 (1965); and J. A. Kerr, Chem. Rev. 66:465 (1966). [Available fromː
https://labs.chem.ucsb.edu/zakarian/armen/11---bonddissociationenergy.pdf] </ref>
</references>

Rep:Mod:inorganiclab01331511

2019-05-17T09:46:01Z

Ak7317: /* 5 possible AlCl4Br2 isomers */

=Second Year Inorganic Lab=

== Revision section ==

=== BH3 ===

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>BH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 new bh3 summary.PNG|none|thumb|BH3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000161 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000638 0.001800 YES
RMS Displacement 0.000418 0.001200 YES
</pre>

[[Media:AK BH3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853

Low frequencies --- 1163.6049 1213.5924 1213.5951
</pre>

==== Frequencies ====

{| class="wikitable" border="1"
|+ BH3 IR stretches
! Wavenumber (cm-1) || Intensity (arbitrary units) || Symmetry || IR active? || Type
|-
| 1164 || 92 || A2" || YES || Out-of-plane bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 2580 || 0 || A1' || NO || Symmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|}

[[File:Ak bh3 ir spectrum fun.png|none|thumb|BH3 IR spectrum.]]

The IR shows only 3 peaks instead of 6 listed in the frequency table. There are two degenerate pairs of stretches/bends (of the same energy hence shown as a single signal, 1214 cm-1 bends and 2713 cm-1 asymmetric stretches). The symmetric stretch at 2580 has an intensity of 0 hence is not IR active, as it does not have a change in dipole present.

==== MO diagram / Energies ====

[[File:Ak01331511 bh3 mo.PNG|none|thumb| BH3 MO diagram <ref name="BH3Mo" />.]]

As can be seen from the diagram, the MO theory results in general molecular orbital's shapes, which correspond to the ones computed using Gauss function. The main difference is in drawing/representation, as the computed MO diagrams contain the clearly distinguishable nodes (at the places with out-of-phase overlap), as well as the orbitals (their overlap) is shown as single units, rather than the individual atomic orbitals overlapping. Thus it can be concluded that MO theory can be used for qualitative purposes.

=== Association energiesː Ammonia-Borane ===

==== Ammonia (NH3) ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>NH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NH3 FREQUENCIES C3V.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Nh3summarytable01331511.PNG|none|thumb|NH3 optimized molecule summary table.]]

<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>

[[Media:AK NH3 FREQUENCIES C3V.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -8.5223 -8.4750 -0.0033 0.0335 0.1919 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

</pre>

==== Ammonia-Borane ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>Ammonia-Borane optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BORANE OPTIMIZATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 borane summary table.PNG|none|thumb|Ammonia-Borane optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000042 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000063 0.001200 YES

</pre>

[[Media:AK BORANE OPTIMIZATION.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.1201 -0.0605 -0.0200 14.5731 14.7916 18.0595
Low frequencies --- 263.6593 632.7481 639.2050

</pre>

==== Energy calculation ====

E(NH3)= -56.558 AU
E(BH3)= -26.615 AU
E(NH3BH3)= -83.225 AU

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = 0.052 AU, = 140 kJ/mol

1 au = 2625.5 kJ/mol

The strength of the interaction can be considered as 'medium'. It is lower in comparison to the average B-N bond strength (B̠-N, 389 kJ/mol <ref name="BNbond"/>), but still higher than dipole-dipole intermolecular interactions (2-8 kJ/mol).

=== NI3, Basis sets and Pseudo-potentials ===

N B3LYP/6-31G(d,p)
I B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>NI3 optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NI3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

Optimised N-I distance = 2.18 A

[[File:Ak01331511 ni3 summary table.PNG|none|thumb|NI3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000011 0.001200 YES

</pre>

[[Media:AK NI3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -12.5522 -12.5460 -6.0047 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9977 147.3377

</pre>

== Project Partː MAIN GROUP HALIDES (Lewis acids and bases) ==

=== 5 possible AlCl4Br2 isomers ===

[[File:Ak01331511 5 isomers.png|none|thumb|5 possible isomers for AlCl4Br2 molecule.]]

=== AlCl4Br2 Br bridging isomer ===
Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Br Bridging optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK01331511 alum br summary.PNG|none|thumb|AlCL4Br2 Br Bridging optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000055 0.000450 YES
RMS Force 0.000023 0.000300 YES
Maximum Displacement 0.000835 0.001800 YES
RMS Displacement 0.000304 0.001200 YES

</pre>

[[Media:AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.0003 0.0000 0.0000 0.2429 2.0847 3.6746
Low frequencies --- 16.8583 52.4440 72.9768

</pre>

=== AlCl4Br2 Cl bridging trans-isomer ===

Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Cl Bridging trans optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK AL TRANS INITIAL OPT AND FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK Alumin trans summary table.PNG|none|thumb|AlCL4Br2 Cl Bridging trans optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000026 0.000300 YES
Maximum Displacement 0.000950 0.001800 YES
RMS Displacement 0.000449 0.001200 YES

</pre>

[[Media:AK AL TRANS INITIAL OPT AND FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -3.5809 0.0000 0.0000 0.0000 2.3120 2.9354
Low frequencies --- 17.9674 40.4527 64.5589

</pre>

=== AlCl2Br ===

== References ==
<references>
<ref name="BH3Mo">T. Hunt, Figure 5 Annotated MO diagram for BH3, presented in part at the Lecture 4 Tutorial Problem Model Answers, Imperial College London, London, November, 2018.</ref>
<ref name="BNbond">T. T. L. Cottrell, The Strengths of Chemical Bonds, 2d ed., Butterworth, London, 1958; B. deB. Darwent, National
Standard Reference Data Series, NationalBureau of Standards, no. 31, Washington, 1970; S. W. Benson, J. Chem. Educ.
42:502 (1965); and J. A. Kerr, Chem. Rev. 66:465 (1966). [Available fromː
https://labs.chem.ucsb.edu/zakarian/armen/11---bonddissociationenergy.pdf] </ref>
</references>

Rep:Mod:inorganiclab01331511

2019-05-17T09:45:36Z

Ak7317: /* AlCl4Br2 Br bridging isomer */

=Second Year Inorganic Lab=

== Revision section ==

=== BH3 ===

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>BH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 new bh3 summary.PNG|none|thumb|BH3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000161 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000638 0.001800 YES
RMS Displacement 0.000418 0.001200 YES
</pre>

[[Media:AK BH3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853

Low frequencies --- 1163.6049 1213.5924 1213.5951
</pre>

==== Frequencies ====

{| class="wikitable" border="1"
|+ BH3 IR stretches
! Wavenumber (cm-1) || Intensity (arbitrary units) || Symmetry || IR active? || Type
|-
| 1164 || 92 || A2" || YES || Out-of-plane bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 2580 || 0 || A1' || NO || Symmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|}

[[File:Ak bh3 ir spectrum fun.png|none|thumb|BH3 IR spectrum.]]

The IR shows only 3 peaks instead of 6 listed in the frequency table. There are two degenerate pairs of stretches/bends (of the same energy hence shown as a single signal, 1214 cm-1 bends and 2713 cm-1 asymmetric stretches). The symmetric stretch at 2580 has an intensity of 0 hence is not IR active, as it does not have a change in dipole present.

==== MO diagram / Energies ====

[[File:Ak01331511 bh3 mo.PNG|none|thumb| BH3 MO diagram <ref name="BH3Mo" />.]]

As can be seen from the diagram, the MO theory results in general molecular orbital's shapes, which correspond to the ones computed using Gauss function. The main difference is in drawing/representation, as the computed MO diagrams contain the clearly distinguishable nodes (at the places with out-of-phase overlap), as well as the orbitals (their overlap) is shown as single units, rather than the individual atomic orbitals overlapping. Thus it can be concluded that MO theory can be used for qualitative purposes.

=== Association energiesː Ammonia-Borane ===

==== Ammonia (NH3) ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>NH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NH3 FREQUENCIES C3V.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Nh3summarytable01331511.PNG|none|thumb|NH3 optimized molecule summary table.]]

<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>

[[Media:AK NH3 FREQUENCIES C3V.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -8.5223 -8.4750 -0.0033 0.0335 0.1919 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

</pre>

==== Ammonia-Borane ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>Ammonia-Borane optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BORANE OPTIMIZATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 borane summary table.PNG|none|thumb|Ammonia-Borane optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000042 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000063 0.001200 YES

</pre>

[[Media:AK BORANE OPTIMIZATION.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.1201 -0.0605 -0.0200 14.5731 14.7916 18.0595
Low frequencies --- 263.6593 632.7481 639.2050

</pre>

==== Energy calculation ====

E(NH3)= -56.558 AU
E(BH3)= -26.615 AU
E(NH3BH3)= -83.225 AU

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = 0.052 AU, = 140 kJ/mol

1 au = 2625.5 kJ/mol

The strength of the interaction can be considered as 'medium'. It is lower in comparison to the average B-N bond strength (B̠-N, 389 kJ/mol <ref name="BNbond"/>), but still higher than dipole-dipole intermolecular interactions (2-8 kJ/mol).

=== NI3, Basis sets and Pseudo-potentials ===

N B3LYP/6-31G(d,p)
I B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>NI3 optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NI3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

Optimised N-I distance = 2.18 A

[[File:Ak01331511 ni3 summary table.PNG|none|thumb|NI3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000011 0.001200 YES

</pre>

[[Media:AK NI3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -12.5522 -12.5460 -6.0047 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9977 147.3377

</pre>

== Project Partː MAIN GROUP HALIDES (Lewis acids and bases) ==

=== 5 possible AlCl4Br2 isomers ===

[[File:Ak01331511 5 isomers.png|thumb|5 possible isomers for AlCl4Br2 molecule.]]

=== AlCl4Br2 Br bridging isomer ===
Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Br Bridging optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK01331511 alum br summary.PNG|none|thumb|AlCL4Br2 Br Bridging optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000055 0.000450 YES
RMS Force 0.000023 0.000300 YES
Maximum Displacement 0.000835 0.001800 YES
RMS Displacement 0.000304 0.001200 YES

</pre>

[[Media:AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.0003 0.0000 0.0000 0.2429 2.0847 3.6746
Low frequencies --- 16.8583 52.4440 72.9768

</pre>

=== AlCl4Br2 Cl bridging trans-isomer ===

Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Cl Bridging trans optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK AL TRANS INITIAL OPT AND FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK Alumin trans summary table.PNG|none|thumb|AlCL4Br2 Cl Bridging trans optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000026 0.000300 YES
Maximum Displacement 0.000950 0.001800 YES
RMS Displacement 0.000449 0.001200 YES

</pre>

[[Media:AK AL TRANS INITIAL OPT AND FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -3.5809 0.0000 0.0000 0.0000 2.3120 2.9354
Low frequencies --- 17.9674 40.4527 64.5589

</pre>

=== AlCl2Br ===

== References ==
<references>
<ref name="BH3Mo">T. Hunt, Figure 5 Annotated MO diagram for BH3, presented in part at the Lecture 4 Tutorial Problem Model Answers, Imperial College London, London, November, 2018.</ref>
<ref name="BNbond">T. T. L. Cottrell, The Strengths of Chemical Bonds, 2d ed., Butterworth, London, 1958; B. deB. Darwent, National
Standard Reference Data Series, NationalBureau of Standards, no. 31, Washington, 1970; S. W. Benson, J. Chem. Educ.
42:502 (1965); and J. A. Kerr, Chem. Rev. 66:465 (1966). [Available fromː
https://labs.chem.ucsb.edu/zakarian/armen/11---bonddissociationenergy.pdf] </ref>
</references>

Rep:Mod:inorganiclab01331511

2019-05-17T09:45:12Z

Ak7317: /* 5 possible AlCl4Br2 isomers */

=Second Year Inorganic Lab=

== Revision section ==

=== BH3 ===

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>BH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 new bh3 summary.PNG|none|thumb|BH3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000161 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000638 0.001800 YES
RMS Displacement 0.000418 0.001200 YES
</pre>

[[Media:AK BH3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853

Low frequencies --- 1163.6049 1213.5924 1213.5951
</pre>

==== Frequencies ====

{| class="wikitable" border="1"
|+ BH3 IR stretches
! Wavenumber (cm-1) || Intensity (arbitrary units) || Symmetry || IR active? || Type
|-
| 1164 || 92 || A2" || YES || Out-of-plane bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 2580 || 0 || A1' || NO || Symmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|}

[[File:Ak bh3 ir spectrum fun.png|none|thumb|BH3 IR spectrum.]]

The IR shows only 3 peaks instead of 6 listed in the frequency table. There are two degenerate pairs of stretches/bends (of the same energy hence shown as a single signal, 1214 cm-1 bends and 2713 cm-1 asymmetric stretches). The symmetric stretch at 2580 has an intensity of 0 hence is not IR active, as it does not have a change in dipole present.

==== MO diagram / Energies ====

[[File:Ak01331511 bh3 mo.PNG|none|thumb| BH3 MO diagram <ref name="BH3Mo" />.]]

As can be seen from the diagram, the MO theory results in general molecular orbital's shapes, which correspond to the ones computed using Gauss function. The main difference is in drawing/representation, as the computed MO diagrams contain the clearly distinguishable nodes (at the places with out-of-phase overlap), as well as the orbitals (their overlap) is shown as single units, rather than the individual atomic orbitals overlapping. Thus it can be concluded that MO theory can be used for qualitative purposes.

=== Association energiesː Ammonia-Borane ===

==== Ammonia (NH3) ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>NH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NH3 FREQUENCIES C3V.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Nh3summarytable01331511.PNG|none|thumb|NH3 optimized molecule summary table.]]

<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>

[[Media:AK NH3 FREQUENCIES C3V.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -8.5223 -8.4750 -0.0033 0.0335 0.1919 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

</pre>

==== Ammonia-Borane ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>Ammonia-Borane optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BORANE OPTIMIZATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 borane summary table.PNG|none|thumb|Ammonia-Borane optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000042 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000063 0.001200 YES

</pre>

[[Media:AK BORANE OPTIMIZATION.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.1201 -0.0605 -0.0200 14.5731 14.7916 18.0595
Low frequencies --- 263.6593 632.7481 639.2050

</pre>

==== Energy calculation ====

E(NH3)= -56.558 AU
E(BH3)= -26.615 AU
E(NH3BH3)= -83.225 AU

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = 0.052 AU, = 140 kJ/mol

1 au = 2625.5 kJ/mol

The strength of the interaction can be considered as 'medium'. It is lower in comparison to the average B-N bond strength (B̠-N, 389 kJ/mol <ref name="BNbond"/>), but still higher than dipole-dipole intermolecular interactions (2-8 kJ/mol).

=== NI3, Basis sets and Pseudo-potentials ===

N B3LYP/6-31G(d,p)
I B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>NI3 optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NI3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

Optimised N-I distance = 2.18 A

[[File:Ak01331511 ni3 summary table.PNG|none|thumb|NI3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000011 0.001200 YES

</pre>

[[Media:AK NI3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -12.5522 -12.5460 -6.0047 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9977 147.3377

</pre>

== Project Partː MAIN GROUP HALIDES (Lewis acids and bases) ==

=== 5 possible AlCl4Br2 isomers ===

[[File:Ak01331511 5 isomers.png|thumb|5 possible isomers for AlCl4Br2 molecule.]]

=== AlCl4Br2 Br bridging isomer ===
Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Br Bridging optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK01331511 alum br summary.PNG|none|thumb|AlCL4Br2 Br Bridging optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000055 0.000450 YES
RMS Force 0.000023 0.000300 YES
Maximum Displacement 0.000835 0.001800 YES
RMS Displacement 0.000304 0.001200 YES

</pre>

[[Media:AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.0003 0.0000 0.0000 0.2429 2.0847 3.6746
Low frequencies --- 16.8583 52.4440 72.9768

</pre>

=== AlCl4Br2 Cl bridging trans-isomer ===

Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Cl Bridging trans optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK AL TRANS INITIAL OPT AND FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK Alumin trans summary table.PNG|none|thumb|AlCL4Br2 Cl Bridging trans optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000026 0.000300 YES
Maximum Displacement 0.000950 0.001800 YES
RMS Displacement 0.000449 0.001200 YES

</pre>

[[Media:AK AL TRANS INITIAL OPT AND FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -3.5809 0.0000 0.0000 0.0000 2.3120 2.9354
Low frequencies --- 17.9674 40.4527 64.5589

</pre>

=== AlCl2Br ===

== References ==
<references>
<ref name="BH3Mo">T. Hunt, Figure 5 Annotated MO diagram for BH3, presented in part at the Lecture 4 Tutorial Problem Model Answers, Imperial College London, London, November, 2018.</ref>
<ref name="BNbond">T. T. L. Cottrell, The Strengths of Chemical Bonds, 2d ed., Butterworth, London, 1958; B. deB. Darwent, National
Standard Reference Data Series, NationalBureau of Standards, no. 31, Washington, 1970; S. W. Benson, J. Chem. Educ.
42:502 (1965); and J. A. Kerr, Chem. Rev. 66:465 (1966). [Available fromː
https://labs.chem.ucsb.edu/zakarian/armen/11---bonddissociationenergy.pdf] </ref>
</references>

File:Ak01331511 5 isomers.png

2019-05-17T09:42:51Z

Ak7317:

File:AK ALCLBR OPT FREQ.LOG

2019-05-16T17:17:44Z

Ak7317:

File:Ak01331511 AlBrCl2 summary table.PNG

2019-05-16T17:16:49Z

Ak7317:

Rep:Mod:inorganiclab01331511

2019-05-16T16:50:40Z

Ak7317: /* Project Partː MAIN GROUP HALIDES (Lewis acids and bases) */

=Second Year Inorganic Lab=

== Revision section ==

=== BH3 ===

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>BH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 new bh3 summary.PNG|none|thumb|BH3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000161 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000638 0.001800 YES
RMS Displacement 0.000418 0.001200 YES
</pre>

[[Media:AK BH3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853

Low frequencies --- 1163.6049 1213.5924 1213.5951
</pre>

==== Frequencies ====

{| class="wikitable" border="1"
|+ BH3 IR stretches
! Wavenumber (cm-1) || Intensity (arbitrary units) || Symmetry || IR active? || Type
|-
| 1164 || 92 || A2" || YES || Out-of-plane bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 2580 || 0 || A1' || NO || Symmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|}

[[File:Ak bh3 ir spectrum fun.png|none|thumb|BH3 IR spectrum.]]

The IR shows only 3 peaks instead of 6 listed in the frequency table. There are two degenerate pairs of stretches/bends (of the same energy hence shown as a single signal, 1214 cm-1 bends and 2713 cm-1 asymmetric stretches). The symmetric stretch at 2580 has an intensity of 0 hence is not IR active, as it does not have a change in dipole present.

==== MO diagram / Energies ====

[[File:Ak01331511 bh3 mo.PNG|none|thumb| BH3 MO diagram <ref name="BH3Mo" />.]]

As can be seen from the diagram, the MO theory results in general molecular orbital's shapes, which correspond to the ones computed using Gauss function. The main difference is in drawing/representation, as the computed MO diagrams contain the clearly distinguishable nodes (at the places with out-of-phase overlap), as well as the orbitals (their overlap) is shown as single units, rather than the individual atomic orbitals overlapping. Thus it can be concluded that MO theory can be used for qualitative purposes.

=== Association energiesː Ammonia-Borane ===

==== Ammonia (NH3) ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>NH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NH3 FREQUENCIES C3V.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Nh3summarytable01331511.PNG|none|thumb|NH3 optimized molecule summary table.]]

<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>

[[Media:AK NH3 FREQUENCIES C3V.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -8.5223 -8.4750 -0.0033 0.0335 0.1919 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

</pre>

==== Ammonia-Borane ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>Ammonia-Borane optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BORANE OPTIMIZATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 borane summary table.PNG|none|thumb|Ammonia-Borane optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000042 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000063 0.001200 YES

</pre>

[[Media:AK BORANE OPTIMIZATION.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.1201 -0.0605 -0.0200 14.5731 14.7916 18.0595
Low frequencies --- 263.6593 632.7481 639.2050

</pre>

==== Energy calculation ====

E(NH3)= -56.558 AU
E(BH3)= -26.615 AU
E(NH3BH3)= -83.225 AU

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = 0.052 AU, = 140 kJ/mol

1 au = 2625.5 kJ/mol

The strength of the interaction can be considered as 'medium'. It is lower in comparison to the average B-N bond strength (B̠-N, 389 kJ/mol <ref name="BNbond"/>), but still higher than dipole-dipole intermolecular interactions (2-8 kJ/mol).

=== NI3, Basis sets and Pseudo-potentials ===

N B3LYP/6-31G(d,p)
I B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>NI3 optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NI3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

Optimised N-I distance = 2.18 A

[[File:Ak01331511 ni3 summary table.PNG|none|thumb|NI3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000011 0.001200 YES

</pre>

[[Media:AK NI3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -12.5522 -12.5460 -6.0047 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9977 147.3377

</pre>

== Project Partː MAIN GROUP HALIDES (Lewis acids and bases) ==

=== 5 possible AlCl4Br2 isomers ===

=== AlCl4Br2 Br bridging isomer ===
Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Br Bridging optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK01331511 alum br summary.PNG|none|thumb|AlCL4Br2 Br Bridging optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000055 0.000450 YES
RMS Force 0.000023 0.000300 YES
Maximum Displacement 0.000835 0.001800 YES
RMS Displacement 0.000304 0.001200 YES

</pre>

[[Media:AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.0003 0.0000 0.0000 0.2429 2.0847 3.6746
Low frequencies --- 16.8583 52.4440 72.9768

</pre>

=== AlCl4Br2 Cl bridging trans-isomer ===

Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Cl Bridging trans optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK AL TRANS INITIAL OPT AND FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK Alumin trans summary table.PNG|none|thumb|AlCL4Br2 Cl Bridging trans optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000026 0.000300 YES
Maximum Displacement 0.000950 0.001800 YES
RMS Displacement 0.000449 0.001200 YES

</pre>

[[Media:AK AL TRANS INITIAL OPT AND FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -3.5809 0.0000 0.0000 0.0000 2.3120 2.9354
Low frequencies --- 17.9674 40.4527 64.5589

</pre>

=== AlCl2Br ===

== References ==
<references>
<ref name="BH3Mo">T. Hunt, Figure 5 Annotated MO diagram for BH3, presented in part at the Lecture 4 Tutorial Problem Model Answers, Imperial College London, London, November, 2018.</ref>
<ref name="BNbond">T. T. L. Cottrell, The Strengths of Chemical Bonds, 2d ed., Butterworth, London, 1958; B. deB. Darwent, National
Standard Reference Data Series, NationalBureau of Standards, no. 31, Washington, 1970; S. W. Benson, J. Chem. Educ.
42:502 (1965); and J. A. Kerr, Chem. Rev. 66:465 (1966). [Available fromː
https://labs.chem.ucsb.edu/zakarian/armen/11---bonddissociationenergy.pdf] </ref>
</references>

Rep:Mod:inorganiclab01331511

2019-05-16T16:45:27Z

Ak7317: /* Project Partː MAIN GROUP HALIDES (Lewis acids and bases) */

=Second Year Inorganic Lab=

== Revision section ==

=== BH3 ===

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>BH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 new bh3 summary.PNG|none|thumb|BH3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000161 0.000450 YES
RMS Force 0.000105 0.000300 YES
Maximum Displacement 0.000638 0.001800 YES
RMS Displacement 0.000418 0.001200 YES
</pre>

[[Media:AK BH3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.2456 -0.1129 -0.0054 44.0270 45.1846 45.1853

Low frequencies --- 1163.6049 1213.5924 1213.5951
</pre>

==== Frequencies ====

{| class="wikitable" border="1"
|+ BH3 IR stretches
! Wavenumber (cm-1) || Intensity (arbitrary units) || Symmetry || IR active? || Type
|-
| 1164 || 92 || A2" || YES || Out-of-plane bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 1214 || 14 || E' || YES || Bend
|-
| 2580 || 0 || A1' || NO || Symmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|-
| 2713 || 126 || E' || YES || Asymmetric stretch
|}

[[File:Ak bh3 ir spectrum fun.png|none|thumb|BH3 IR spectrum.]]

The IR shows only 3 peaks instead of 6 listed in the frequency table. There are two degenerate pairs of stretches/bends (of the same energy hence shown as a single signal, 1214 cm-1 bends and 2713 cm-1 asymmetric stretches). The symmetric stretch at 2580 has an intensity of 0 hence is not IR active, as it does not have a change in dipole present.

==== MO diagram / Energies ====

[[File:Ak01331511 bh3 mo.PNG|none|thumb| BH3 MO diagram <ref name="BH3Mo" />.]]

As can be seen from the diagram, the MO theory results in general molecular orbital's shapes, which correspond to the ones computed using Gauss function. The main difference is in drawing/representation, as the computed MO diagrams contain the clearly distinguishable nodes (at the places with out-of-phase overlap), as well as the orbitals (their overlap) is shown as single units, rather than the individual atomic orbitals overlapping. Thus it can be concluded that MO theory can be used for qualitative purposes.

=== Association energiesː Ammonia-Borane ===

==== Ammonia (NH3) ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>NH3 optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NH3 FREQUENCIES C3V.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Nh3summarytable01331511.PNG|none|thumb|NH3 optimized molecule summary table.]]

<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>

[[Media:AK NH3 FREQUENCIES C3V.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -8.5223 -8.4750 -0.0033 0.0335 0.1919 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

</pre>

==== Ammonia-Borane ====

B3LYP/6-31G(d,p)

<jmol><jmolApplet>
<title>Ammonia-Borane optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK BORANE OPTIMIZATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:Ak01331511 borane summary table.PNG|none|thumb|Ammonia-Borane optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000042 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000196 0.001800 YES
RMS Displacement 0.000063 0.001200 YES

</pre>

[[Media:AK BORANE OPTIMIZATION.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.1201 -0.0605 -0.0200 14.5731 14.7916 18.0595
Low frequencies --- 263.6593 632.7481 639.2050

</pre>

==== Energy calculation ====

E(NH3)= -56.558 AU
E(BH3)= -26.615 AU
E(NH3BH3)= -83.225 AU

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = 0.052 AU, = 140 kJ/mol

1 au = 2625.5 kJ/mol

The strength of the interaction can be considered as 'medium'. It is lower in comparison to the average B-N bond strength (B̠-N, 389 kJ/mol <ref name="BNbond"/>), but still higher than dipole-dipole intermolecular interactions (2-8 kJ/mol).

=== NI3, Basis sets and Pseudo-potentials ===

N B3LYP/6-31G(d,p)
I B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>NI3 optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK NI3 OPTIMISATION.LOG</uploadedFileContents>
</jmolApplet></jmol>

Optimised N-I distance = 2.18 A

[[File:Ak01331511 ni3 summary table.PNG|none|thumb|NI3 optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000001 0.000300 YES
Maximum Displacement 0.000014 0.001800 YES
RMS Displacement 0.000011 0.001200 YES

</pre>

[[Media:AK NI3 FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -12.5522 -12.5460 -6.0047 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9977 147.3377

</pre>

== Project Partː MAIN GROUP HALIDES (Lewis acids and bases) ==

=== 5 possible AlCl4Br2 isomers ===

=== AlCl4Br2 Br bridging isomer ===
Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Br Bridging optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK01331511 alum br summary.PNG|none|thumb|AlCL4Br2 Br Bridging optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000055 0.000450 YES
RMS Force 0.000023 0.000300 YES
Maximum Displacement 0.000835 0.001800 YES
RMS Displacement 0.000304 0.001200 YES

</pre>

[[Media:AK_ALUMINIUM_OPTIMISED_OPT_FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -0.0003 0.0000 0.0000 0.2429 2.0847 3.6746
Low frequencies --- 16.8583 52.4440 72.9768

</pre>

=== AlCl4Br2 Cl bridging trans-isomer ===

Al, Br, Cl B3LYP/LanL2DZ

<jmol><jmolApplet>
<title>AlCL4Br2 Cl Bridging trans optimised optimized molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AK AL TRANS INITIAL OPT AND FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

[[File:AK Alumin trans summary table.PNG|none|thumb|AlCL4Br2 Cl Bridging trans optimized molecule summary table.]]

<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000026 0.000300 YES
Maximum Displacement 0.000950 0.001800 YES
RMS Displacement 0.000449 0.001200 YES

</pre>

[[Media:AK AL TRANS INITIAL OPT AND FREQ.LOG|Link to the frequency analysis file]]

<pre>
Low frequencies --- -3.5809 0.0000 0.0000 0.0000 2.3120 2.9354
Low frequencies --- 17.9674 40.4527 64.5589

</pre>

== References ==
<references>
<ref name="BH3Mo">T. Hunt, Figure 5 Annotated MO diagram for BH3, presented in part at the Lecture 4 Tutorial Problem Model Answers, Imperial College London, London, November, 2018.</ref>
<ref name="BNbond">T. T. L. Cottrell, The Strengths of Chemical Bonds, 2d ed., Butterworth, London, 1958; B. deB. Darwent, National
Standard Reference Data Series, NationalBureau of Standards, no. 31, Washington, 1970; S. W. Benson, J. Chem. Educ.
42:502 (1965); and J. A. Kerr, Chem. Rev. 66:465 (1966). [Available fromː
https://labs.chem.ucsb.edu/zakarian/armen/11---bonddissociationenergy.pdf] </ref>
</references>

File:AK AL TRANS INITIAL OPT AND FREQ.LOG

2019-05-16T16:42:09Z

Ak7317:

File:AK Alumin trans summary table.PNG

2019-05-16T16:41:24Z

Ak7317:

Rep:Mod:inorganiclab01331511

2019-05-16T15:56:32Z

Ak7317: /* AlCl4Br2 Br bridging isomer */

Rep:Mod:inorganiclab01331511

2019-05-16T15:42:23Z

Ak7317: /* Second Year Inorganic Lab */

File:AK ALUMINIUM OPTIMISED OPT FREQ.LOG

2019-05-16T15:41:42Z

Ak7317:

File:AK01331511 alum br summary.PNG

2019-05-16T15:40:50Z

Ak7317:

Rep:Mod:inorganiclab01331511

2019-05-16T14:16:27Z

Ak7317: /* Revision section */

Rep:Mod:inorganiclab01331511

2019-05-16T14:09:59Z

Ak7317: /* NI3, Basis sets and Pseudo-potentials */

Rep:Mod:inorganiclab01331511

2019-05-16T14:07:14Z

Ak7317: /* Revision section */

File:AK NI3 FREQ.LOG

2019-05-16T14:06:51Z

Ak7317:

File:Ak01331511 ni3 summary table.PNG

2019-05-16T13:50:45Z

Ak7317:

File:AK NI3 OPTIMISATION.LOG

2019-05-16T13:46:24Z

Ak7317:

Rep:Mod:inorganiclab01331511

2019-05-16T13:42:40Z

Ak7317: /* Ammonia-Borane */

Rep:Mod:inorganiclab01331511

2019-05-16T12:16:13Z

Ak7317: /* References */

Rep:Mod:inorganiclab01331511

2019-05-16T12:15:46Z

Ak7317: /* Energy calculation */

Rep:Mod:inorganiclab01331511

2019-05-16T12:15:09Z

Ak7317: /* Second Year Inorganic Lab */

Rep:Mod:inorganiclab01331511

2019-05-16T12:13:40Z

Ak7317: /* Revision section */

Rep:Mod:inorganiclab01331511

2019-05-16T11:00:33Z

Ak7317: /* Energy calculation */

Rep:Mod:inorganiclab01331511

2019-05-16T10:28:48Z

Ak7317: /* Association energiesː Ammonia-Borane */

File:AK BORANE OPTIMIZATION.LOG

2019-05-16T10:24:22Z

Ak7317:

File:Ak01331511 borane summary table.PNG

2019-05-16T10:23:41Z

Ak7317:

Rep:Mod:inorganiclab01331511

2019-05-16T10:18:10Z

Ak7317: /* Second Year Inorganic Lab */

File:AK NH3 FREQUENCIES C3V.LOG

2019-05-16T10:14:41Z

Ak7317:

File:Nh3summarytable01331511.PNG

2019-05-16T08:53:31Z

Ak7317:

Rep:Mod:inorganiclab01331511

2019-05-15T17:28:25Z

Ak7317: /* Association energiesː Ammonia-Borane */

Rep:Mod:inorganiclab01331511

2019-05-15T16:16:28Z

Ak7317: /* Association energiesː Ammonia-Borane */

Rep:Mod:inorganiclab01331511

2019-05-15T15:55:52Z

Ak7317: /* MO diagram / Energies */