== BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarybh3.PNG|thumb|none|Summary table of optimised BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES
</pre>

Link: [[Media:AHL BH3 FREQ.LOG| AHL BH3 FREQ.LOG]]

=== Frequency Analysis ===
Low frequencies --- -28.3881 -26.4571 -26.4538 -0.0055 0.1739 0.4193
Low frequencies --- 1162.7284 1213.0022 1213.0049

=== 3D Image of BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents>AHL BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Vibrational Spectrum of Optimised BH3 ===

{| class="wikitable"
!Mode
!Frequency (cm-1)
!Infrared (Intensity)
!Symmetry
!IR Activity
!Vibration Type
|-
|1
|1163
|93
|a2"
|Yes
|Out of plant wagging
|-
|2
|1213
|14
|e'
|Slight
|In plane scissoring
|-
|3
|1213
|14
|e'
|Slight
|In plane rocking
|-
|4
|2582
|0
|a1'
|No
|Symmetric stretching
|-
|5
|2716
|126
|e'
|Yes
|Asymmetric stretching
|-
|6
|2716
|126
|e'
|Yes
|Asymmetric stretching
|}
[[File:Bh3irspectrum.PNG|none|600x600px|thumb|IR Spectrum of optimised BH3]]

Only 3 IR active signals are seen in the IR spectrum. Among the 6 vibrational frequencies calculated by Gaussian, vibrational modes 2 and 3, 5 and 6 are degenerate as their stretching frequencies are equivalent between each other. Vibrational mode 4 is symmetric so there is no overall dipole moment, hence it is not IR active.

=== MO Diagram of Optimised BH3 ===
[[File:Bh3mo.png|none|900x800px|thumb|MO Diagram of optimised BH3. <ref>P. Hunt; ''Molecular Orbitals in Inorganic Chemistry'', Hunt Research Group</ref>]]

The Linear Combination of Atomic Orbitals (LCAO) MOs are slightly different to the Hartree-Fock (real) MOs because LCAO only provides an approximation to the exact electronic structure of molecules. MO theory is useful in predicting energy levels and shapes of the MOs. The major difference is that Hartree-Fock is constructed from distorted AOs due to electronic distortions from ionic or covalent contributions. <ref> D. Butler, N. Kestner; ''Comparison of the Hartree-Fock and LCAO-MO Solutions for the Interaction of Rare-Gas Atoms in the Region of Small Overlap'', J. Chem. Phy., '''1970''', 53(5), pp. 1704 - 1707 </ref>

== NH3 ==
=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3.PNG|thumb|none|Summary table of optimised NH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000013 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000040 0.001800 YES
RMS Displacement 0.000013 0.001200 YES

</pre>

Link: [[Media:NH3FREQUENCYANALYSIS.LOG| NH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -8.5223 -8.4750 -0.0029 0.0335 0.1918 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

=== 3D Image of NH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== NH3BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3bh3.PNG|thumb|none|Summary table of optimised NH3BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000113 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000610 0.001800 YES
RMS Displacement 0.000350 0.001200 YES

</pre>

Link: [[Media:NH3BH3FREQUENCYANALYSIS.LOG| NH3BH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -0.0618 -0.0459 -0.0067 21.6073 21.6132 40.3723
Low frequencies --- 265.9940 632.3731 640.1266

=== 3D Image of NH3BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NH3BH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Association Energies: Ammonia-Borane, NH3BH3 ==

=== Calculations ===
From the summary tables of NH3 and NH3BH3 shown above:

E(NH3) = -56.55776863

E(BH3) = -26.61532359

E(NH3BH3) = -83.22469012

ΔE = E(NH3BH3) - [E(BH3) + E(NH3)]
= - 0.0516 a.u.
= - 135 kJ/mol

The bond strength of B-N
C-C, C-H

== NI3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/GEN
[[File:Ni3summary.PNG|thumb|none|Summary table of optimised NI3.]]

=== Optimisation ===
Optimised N-I distance: 2.18362 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES

</pre>

Link: [[Media:NI3 FREQ5.LOG| NI3 FREQ5.LOG]]

=== Frequency Analysis ===
<pre>
Low frequencies --- -12.7380 -12.7319 -6.2907 -0.0039 0.0188 0.0633
Low frequencies --- 101.0326 101.0333 147.4124
</pre>

=== 3D Image of NI3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NI3 FREQ5.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Ionic Liquids: Designer Solvent - [N(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Nch34summary.PNG|thumb|none|Summary table of optimised [N(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000108 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000820 0.001800 YES
RMS Displacement 0.000438 0.001200 YES
</pre>

Link: [[Media:NCH34 FREQUENCY.LOG| NCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- -0.0011 -0.0006 -0.0004 35.2376 35.2376 35.2376
Low frequencies --- 218.5723 317.3185 317.3185

=== 3D Image of [N(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [N(CH3)4]+ ===

[[File:Nch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [N(CH3)4]+]]

The formal charge is convenient as it associates full charges with certain atoms. They can be derived from the Lewis structure. However, in reality, the charges are delocalised among the atoms in the molecules, and the overall molecule may be neutral. Formal charge is only useful for indicating the charge of the overall molecule, not on the individual atoms.

For [N(CH3)4]+, the positive charge is positioned on the nitrogen because it is tetravalent. By using GaussView, it is now possible to develop very accurate descriptions of the electron distributions in molecules. The positive charge resides on the methyl groups, and each group carries [-0.484 + (3 x 0.269)] = 0.323, the overall charge for a CH3 group. N is more electronegative than C, and so N is expected to have the most negative charge. However, despite N is more electronegative, most of the negative charge resides on the C-C bonds due to the donation of lone pairs from N to the methyl groups.

{| class="wikitable" border="1"
|+ Charge distribution on [N(CH3)4]+
! Charge on Central Heteroatom (N) !! Charge on C !! Charge on H
|-
||-0.295 || -0.484 || 0.269
|}

=== LCAO-MO Diagram of [N(CH3)4]+ ===

{| class="wikitable"
!MO
!Energy (a.u.)
!MO Diagram
!LCAO-MO Diagram
|-
|7
|(-)0.9256
|[[File:MO7haien910.PNG|500x400px|thumb|center]]
|[[File:Lfo mo7.PNG|800x700px|thumb|center]]
|-
|14
|(-)0.6225
|[[File:MO14haien910.PNG|500x400px|thumb|center]]
|[[File:Lfo mo14.PNG|800x700px|thumb|center]]
|-
|16
|(-)0.5803
||[[File:MO16haien910.PNG|500x400px|thumb|center]]
||[[File:Lfo mo16.PNG|800x700px|thumb|center]]
|}

==== Annotated MO Diagrams ====

{| class="wikitable"
!MO
!Annotated LCAO-MO Diagram
|-
|7
|[[File:Annotatedmo7.PNG|800x700px|thumb|center]]
|-
|14
|[[File:Annotatedmo14.PNG|800x700px|thumb|center]]
|-
|16
|[[File:Annotatedmo16.PNG|800x700px|thumb|center]]
|}

== Ionic Liquids: Designer Solvent - [P(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Pch34summary.PNG|thumb|none|Summary table of optimised [P(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000187 0.000450 YES
RMS Force 0.000109 0.000300 YES
Maximum Displacement 0.001460 0.001800 YES
RMS Displacement 0.000878 0.001200 YES

</pre>

Link: [[Media:PCH34 FREQUENCY.LOG| PCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- 0.0011 0.0013 0.0027 50.8172 50.8172 50.8172
Low frequencies --- 186.8946 211.7454 211.7454

=== 3D Image of [P(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> PCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [P(CH3)4]+ ===

[[File:Pch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [P(CH3)4]+]]

{| class="wikitable" border="1"
|+ Charge distribution on [P(CH3)4]+
! Charge on Central Heteroatom (P) !! Charge on C !! Charge on H
|-
| |1.667 || -1.060 || 0.298
|}

The charge on central heteroatom P is most positive as compared to C and H because Phosphorus is most electropositive among them.

== Bibliography ==

File:Annotatedmo7.PNG

2019-05-24T14:22:02Z

Ahl3617: Ahl3617 uploaded a new version of File:Annotatedmo7.PNG

File:Annotatedmo14.PNG

2019-05-24T14:18:35Z

Ahl3617: Ahl3617 uploaded a new version of File:Annotatedmo14.PNG

Y2complabhaien910

2019-05-24T14:14:49Z

Ahl3617: /* LCAO-MO Diagram of [N(CH3)4]+ */

== BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarybh3.PNG|thumb|none|Summary table of optimised BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES
</pre>

Link: [[Media:AHL BH3 FREQ.LOG| AHL BH3 FREQ.LOG]]

=== Frequency Analysis ===
Low frequencies --- -28.3881 -26.4571 -26.4538 -0.0055 0.1739 0.4193
Low frequencies --- 1162.7284 1213.0022 1213.0049

=== 3D Image of BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents>AHL BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Vibrational Spectrum of Optimised BH3 ===

{| class="wikitable"
!Mode
!Frequency (cm-1)
!Infrared (Intensity)
!Symmetry
!IR Activity
!Vibration Type
|-
|1
|1163
|93
|a2"
|Yes
|Out of plant wagging
|-
|2
|1213
|14
|e'
|Slight
|In plane scissoring
|-
|3
|1213
|14
|e'
|Slight
|In plane rocking
|-
|4
|2582
|0
|a1'
|No
|Symmetric stretching
|-
|5
|2716
|126
|e'
|Yes
|Asymmetric stretching
|-
|6
|2716
|126
|e'
|Yes
|Asymmetric stretching
|}
[[File:Bh3irspectrum.PNG|none|600x600px|thumb|IR Spectrum of optimised BH3]]

Only 3 IR active signals are seen in the IR spectrum. Among the 6 vibrational frequencies calculated by Gaussian, vibrational modes 2 and 3, 5 and 6 are degenerate as their stretching frequencies are equivalent between each other. Vibrational mode 4 is symmetric so there is no overall dipole moment, hence it is not IR active.

=== MO Diagram of Optimised BH3 ===
[[File:Bh3mo.png|none|900x800px|thumb|MO Diagram of optimised BH3. <ref>P. Hunt; ''Molecular Orbitals in Inorganic Chemistry'', Hunt Research Group</ref>]]

The Linear Combination of Atomic Orbitals (LCAO) MOs are slightly different to the Hartree-Fock (real) MOs because LCAO only provides an approximation to the exact electronic structure of molecules. MO theory is useful in predicting energy levels and shapes of the MOs. The major difference is that Hartree-Fock is constructed from distorted AOs due to electronic distortions from ionic or covalent contributions. <ref> D. Butler, N. Kestner; ''Comparison of the Hartree-Fock and LCAO-MO Solutions for the Interaction of Rare-Gas Atoms in the Region of Small Overlap'', J. Chem. Phy., '''1970''', 53(5), pp. 1704 - 1707 </ref>

== NH3 ==
=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3.PNG|thumb|none|Summary table of optimised NH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000013 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000040 0.001800 YES
RMS Displacement 0.000013 0.001200 YES

</pre>

Link: [[Media:NH3FREQUENCYANALYSIS.LOG| NH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -8.5223 -8.4750 -0.0029 0.0335 0.1918 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

=== 3D Image of NH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== NH3BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3bh3.PNG|thumb|none|Summary table of optimised NH3BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000113 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000610 0.001800 YES
RMS Displacement 0.000350 0.001200 YES

</pre>

Link: [[Media:NH3BH3FREQUENCYANALYSIS.LOG| NH3BH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -0.0618 -0.0459 -0.0067 21.6073 21.6132 40.3723
Low frequencies --- 265.9940 632.3731 640.1266

=== 3D Image of NH3BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NH3BH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Association Energies: Ammonia-Borane, NH3BH3 ==

=== Calculations ===
From the summary tables of NH3 and NH3BH3 shown above:

E(NH3) = -56.55776863

E(BH3) = -26.61532359

E(NH3BH3) = -83.22469012

ΔE = E(NH3BH3) - [E(BH3) + E(NH3)]
= - 0.0516 a.u.
= - 135 kJ/mol

The bond strength of B-N
C-C, C-H

== NI3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/GEN
[[File:Ni3summary.PNG|thumb|none|Summary table of optimised NI3.]]

=== Optimisation ===
Optimised N-I distance: 2.18362 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES

</pre>

Link: [[Media:NI3 FREQ5.LOG| NI3 FREQ5.LOG]]

=== Frequency Analysis ===
<pre>
Low frequencies --- -12.7380 -12.7319 -6.2907 -0.0039 0.0188 0.0633
Low frequencies --- 101.0326 101.0333 147.4124
</pre>

=== 3D Image of NI3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NI3 FREQ5.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Ionic Liquids: Designer Solvent - [N(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Nch34summary.PNG|thumb|none|Summary table of optimised [N(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000108 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000820 0.001800 YES
RMS Displacement 0.000438 0.001200 YES
</pre>

Link: [[Media:NCH34 FREQUENCY.LOG| NCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- -0.0011 -0.0006 -0.0004 35.2376 35.2376 35.2376
Low frequencies --- 218.5723 317.3185 317.3185

=== 3D Image of [N(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [N(CH3)4]+ ===

[[File:Nch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [N(CH3)4]+]]

The formal charge is convenient as it associates full charges with certain atoms. They can be derived from the Lewis structure. However, in reality, the charges are delocalised among the atoms in the molecules, and the overall molecule may be neutral. Formal charge is only useful for indicating the charge of the overall molecule, not on the individual atoms.

For [N(CH3)4]+, the positive charge is positioned on the nitrogen because it is tetravalent. By using GaussView, it is now possible to develop very accurate descriptions of the electron distributions in molecules. The positive charge resides on the methyl groups, and each group carries [-0.484 + (3 x 0.269)] = 0.323, the overall charge for a CH3 group. N is more electronegative than C, and so N is expected to have the most negative charge. However, despite N is more electronegative, most of the negative charge resides on the C-C bonds due to the donation of lone pairs from N to the methyl groups.

{| class="wikitable" border="1"
|+ Charge distribution on [N(CH3)4]+
! Charge on Central Heteroatom (N) !! Charge on C !! Charge on H
|-
||-0.295 || -0.484 || 0.269
|}

=== LCAO-MO Diagram of [N(CH3)4]+ ===

{| class="wikitable"
!MO
!Energy (a.u.)
!MO Diagram
!LCAO-MO Diagram
|-
|7
|(-)0.9256
|[[File:MO7haien910.PNG|500x400px|thumb|center]]
|[[File:Lfo mo7.PNG|800x700px|thumb|center]]
|-
|14
|(-)0.6225
|[[File:MO14haien910.PNG|500x400px|thumb|center]]
|[[File:Lfo mo14.PNG|800x700px|thumb|center]]
|-
|16
|(-)0.5803
||[[File:MO16haien910.PNG|500x400px|thumb|center]]
||[[File:Lfo mo16.PNG|800x700px|thumb|center]]
|}

==== Annotated MO Diagrams ====

{| class="wikitable"
!MO
!Annotated LCAO-MO Diagram
|-
|7
|[[File:Annotatedmo7.PNG|800x700px|thumb|center]]
|-
|14
|[[File:Annotatedmo14.PNG|800x700px|thumb|center]]
|-
|16
|[[File:Annotatedmo16.PNG|800x700px|thumb|center]]
|}

== Ionic Liquids: Designer Solvent - [P(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Pch34summary.PNG|thumb|none|Summary table of optimised [P(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000187 0.000450 YES
RMS Force 0.000109 0.000300 YES
Maximum Displacement 0.001460 0.001800 YES
RMS Displacement 0.000878 0.001200 YES

</pre>

Link: [[Media:PCH34 FREQUENCY.LOG| PCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- 0.0011 0.0013 0.0027 50.8172 50.8172 50.8172
Low frequencies --- 186.8946 211.7454 211.7454

=== 3D Image of [P(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> PCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [P(CH3)4]+ ===

[[File:Pch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [P(CH3)4]+]]

{| class="wikitable" border="1"
|+ Charge distribution on [P(CH3)4]+
! Charge on Central Heteroatom (P) !! Charge on C !! Charge on H
|-
| |1.667 || -1.060 || 0.298
|}

The charge on central heteroatom P is most positive as compared to C and H because Phosphorus is most electropositive among them.

File:Annotatedmo16.PNG

2019-05-24T14:14:42Z

Ahl3617:

File:Lfo mo16.PNG

2019-05-24T14:14:28Z

Ahl3617: Ahl3617 uploaded a new version of File:Lfo mo16.PNG

File:Annotatedmo14.PNG

2019-05-24T14:14:20Z

Ahl3617:

File:Annotatedmo7.PNG

2019-05-24T14:13:48Z

Ahl3617: Ahl3617 uploaded a new version of File:Annotatedmo7.PNG

File:Annotatedmo7.PNG

2019-05-24T14:12:44Z

Ahl3617:

File:Lfo mo16.PNG

2019-05-24T14:02:51Z

Ahl3617: Ahl3617 uploaded a new version of File:Lfo mo16.PNG

Y2complabhaien910

2019-05-24T13:35:03Z

Ahl3617: /* LCAO-MO Diagram of [N(CH3)4]+ */

== BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarybh3.PNG|thumb|none|Summary table of optimised BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES
</pre>

Link: [[Media:AHL BH3 FREQ.LOG| AHL BH3 FREQ.LOG]]

=== Frequency Analysis ===
Low frequencies --- -28.3881 -26.4571 -26.4538 -0.0055 0.1739 0.4193
Low frequencies --- 1162.7284 1213.0022 1213.0049

=== 3D Image of BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents>AHL BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Vibrational Spectrum of Optimised BH3 ===

{| class="wikitable"
!Mode
!Frequency (cm-1)
!Infrared (Intensity)
!Symmetry
!IR Activity
!Vibration Type
|-
|1
|1163
|93
|a2"
|Yes
|Out of plant wagging
|-
|2
|1213
|14
|e'
|Slight
|In plane scissoring
|-
|3
|1213
|14
|e'
|Slight
|In plane rocking
|-
|4
|2582
|0
|a1'
|No
|Symmetric stretching
|-
|5
|2716
|126
|e'
|Yes
|Asymmetric stretching
|-
|6
|2716
|126
|e'
|Yes
|Asymmetric stretching
|}
[[File:Bh3irspectrum.PNG|none|600x600px|thumb|IR Spectrum of optimised BH3]]

Only 3 IR active signals are seen in the IR spectrum. Among the 6 vibrational frequencies calculated by Gaussian, vibrational modes 2 and 3, 5 and 6 are degenerate as their stretching frequencies are equivalent between each other. Vibrational mode 4 is symmetric so there is no overall dipole moment, hence it is not IR active.

=== MO Diagram of Optimised BH3 ===
[[File:Bh3mo.png|none|900x800px|thumb|MO Diagram of optimised BH3. <ref>P. Hunt; ''Molecular Orbitals in Inorganic Chemistry'', Hunt Research Group</ref>]]

The Linear Combination of Atomic Orbitals (LCAO) MOs are slightly different to the Hartree-Fock (real) MOs because LCAO only provides an approximation to the exact electronic structure of molecules. MO theory is useful in predicting energy levels and shapes of the MOs. The major difference is that Hartree-Fock is constructed from distorted AOs due to electronic distortions from ionic or covalent contributions. <ref> D. Butler, N. Kestner; ''Comparison of the Hartree-Fock and LCAO-MO Solutions for the Interaction of Rare-Gas Atoms in the Region of Small Overlap'', J. Chem. Phy., '''1970''', 53(5), pp. 1704 - 1707 </ref>

== NH3 ==
=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3.PNG|thumb|none|Summary table of optimised NH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000013 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000040 0.001800 YES
RMS Displacement 0.000013 0.001200 YES

</pre>

Link: [[Media:NH3FREQUENCYANALYSIS.LOG| NH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -8.5223 -8.4750 -0.0029 0.0335 0.1918 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

=== 3D Image of NH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== NH3BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3bh3.PNG|thumb|none|Summary table of optimised NH3BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000113 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000610 0.001800 YES
RMS Displacement 0.000350 0.001200 YES

</pre>

Link: [[Media:NH3BH3FREQUENCYANALYSIS.LOG| NH3BH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -0.0618 -0.0459 -0.0067 21.6073 21.6132 40.3723
Low frequencies --- 265.9940 632.3731 640.1266

=== 3D Image of NH3BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NH3BH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Association Energies: Ammonia-Borane, NH3BH3 ==

=== Calculations ===
From the summary tables of NH3 and NH3BH3 shown above:

E(NH3) = -56.55776863

E(BH3) = -26.61532359

E(NH3BH3) = -83.22469012

ΔE = E(NH3BH3) - [E(BH3) + E(NH3)]
= - 0.0516 a.u.
= - 135 kJ/mol

The bond strength of B-N
C-C, C-H

== NI3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/GEN
[[File:Ni3summary.PNG|thumb|none|Summary table of optimised NI3.]]

=== Optimisation ===
Optimised N-I distance: 2.18362 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES

</pre>

Link: [[Media:NI3 FREQ5.LOG| NI3 FREQ5.LOG]]

=== Frequency Analysis ===
<pre>
Low frequencies --- -12.7380 -12.7319 -6.2907 -0.0039 0.0188 0.0633
Low frequencies --- 101.0326 101.0333 147.4124
</pre>

=== 3D Image of NI3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NI3 FREQ5.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Ionic Liquids: Designer Solvent - [N(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Nch34summary.PNG|thumb|none|Summary table of optimised [N(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000108 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000820 0.001800 YES
RMS Displacement 0.000438 0.001200 YES
</pre>

Link: [[Media:NCH34 FREQUENCY.LOG| NCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- -0.0011 -0.0006 -0.0004 35.2376 35.2376 35.2376
Low frequencies --- 218.5723 317.3185 317.3185

=== 3D Image of [N(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [N(CH3)4]+ ===

[[File:Nch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [N(CH3)4]+]]

The formal charge is convenient as it associates full charges with certain atoms. They can be derived from the Lewis structure. However, in reality, the charges are delocalised among the atoms in the molecules, and the overall molecule may be neutral. Formal charge is only useful for indicating the charge of the overall molecule, not on the individual atoms.

For [N(CH3)4]+, the positive charge is positioned on the nitrogen because it is tetravalent. By using GaussView, it is now possible to develop very accurate descriptions of the electron distributions in molecules. The positive charge resides on the methyl groups, and each group carries [-0.484 + (3 x 0.269)] = 0.323, the overall charge for a CH3 group. N is more electronegative than C, and so N is expected to have the most negative charge. However, despite N is more electronegative, most of the negative charge resides on the C-C bonds due to the donation of lone pairs from N to the methyl groups.

{| class="wikitable" border="1"
|+ Charge distribution on [N(CH3)4]+
! Charge on Central Heteroatom (N) !! Charge on C !! Charge on H
|-
||-0.295 || -0.484 || 0.269
|}

=== LCAO-MO Diagram of [N(CH3)4]+ ===

{| class="wikitable"
!MO
!Energy (a.u.)
!MO Diagram
!LCAO-MO Diagram
|-
|7
|(-)0.9256
|[[File:MO7haien910.PNG|500x400px|thumb|center]]
|[[File:Lfo mo7.PNG|800x700px|thumb|center]]
|-
|14
|(-)0.6225
|[[File:MO14haien910.PNG|500x400px|thumb|center]]
|[[File:Lfo mo14.PNG|800x700px|thumb|center]]
|-
|16
|(-)0.5803
||[[File:MO16haien910.PNG|500x400px|thumb|center]]
||[[File:Lfo mo16.PNG|800x700px|thumb|center]]
|}

== Ionic Liquids: Designer Solvent - [P(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Pch34summary.PNG|thumb|none|Summary table of optimised [P(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000187 0.000450 YES
RMS Force 0.000109 0.000300 YES
Maximum Displacement 0.001460 0.001800 YES
RMS Displacement 0.000878 0.001200 YES

</pre>

Link: [[Media:PCH34 FREQUENCY.LOG| PCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- 0.0011 0.0013 0.0027 50.8172 50.8172 50.8172
Low frequencies --- 186.8946 211.7454 211.7454

=== 3D Image of [P(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> PCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [P(CH3)4]+ ===

[[File:Pch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [P(CH3)4]+]]

{| class="wikitable" border="1"
|+ Charge distribution on [P(CH3)4]+
! Charge on Central Heteroatom (P) !! Charge on C !! Charge on H
|-
| |1.667 || -1.060 || 0.298
|}

The charge on central heteroatom P is most positive as compared to C and H because Phosphorus is most electropositive among them.

Y2complabhaien910

2019-05-24T13:34:04Z

Ahl3617: /* LCAO-MO Diagram of [N(CH3)4]+ */

== BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarybh3.PNG|thumb|none|Summary table of optimised BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES
</pre>

Link: [[Media:AHL BH3 FREQ.LOG| AHL BH3 FREQ.LOG]]

=== Frequency Analysis ===
Low frequencies --- -28.3881 -26.4571 -26.4538 -0.0055 0.1739 0.4193
Low frequencies --- 1162.7284 1213.0022 1213.0049

=== 3D Image of BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents>AHL BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Vibrational Spectrum of Optimised BH3 ===

{| class="wikitable"
!Mode
!Frequency (cm-1)
!Infrared (Intensity)
!Symmetry
!IR Activity
!Vibration Type
|-
|1
|1163
|93
|a2"
|Yes
|Out of plant wagging
|-
|2
|1213
|14
|e'
|Slight
|In plane scissoring
|-
|3
|1213
|14
|e'
|Slight
|In plane rocking
|-
|4
|2582
|0
|a1'
|No
|Symmetric stretching
|-
|5
|2716
|126
|e'
|Yes
|Asymmetric stretching
|-
|6
|2716
|126
|e'
|Yes
|Asymmetric stretching
|}
[[File:Bh3irspectrum.PNG|none|600x600px|thumb|IR Spectrum of optimised BH3]]

Only 3 IR active signals are seen in the IR spectrum. Among the 6 vibrational frequencies calculated by Gaussian, vibrational modes 2 and 3, 5 and 6 are degenerate as their stretching frequencies are equivalent between each other. Vibrational mode 4 is symmetric so there is no overall dipole moment, hence it is not IR active.

=== MO Diagram of Optimised BH3 ===
[[File:Bh3mo.png|none|900x800px|thumb|MO Diagram of optimised BH3. <ref>P. Hunt; ''Molecular Orbitals in Inorganic Chemistry'', Hunt Research Group</ref>]]

The Linear Combination of Atomic Orbitals (LCAO) MOs are slightly different to the Hartree-Fock (real) MOs because LCAO only provides an approximation to the exact electronic structure of molecules. MO theory is useful in predicting energy levels and shapes of the MOs. The major difference is that Hartree-Fock is constructed from distorted AOs due to electronic distortions from ionic or covalent contributions. <ref> D. Butler, N. Kestner; ''Comparison of the Hartree-Fock and LCAO-MO Solutions for the Interaction of Rare-Gas Atoms in the Region of Small Overlap'', J. Chem. Phy., '''1970''', 53(5), pp. 1704 - 1707 </ref>

== NH3 ==
=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3.PNG|thumb|none|Summary table of optimised NH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000013 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000040 0.001800 YES
RMS Displacement 0.000013 0.001200 YES

</pre>

Link: [[Media:NH3FREQUENCYANALYSIS.LOG| NH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -8.5223 -8.4750 -0.0029 0.0335 0.1918 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

=== 3D Image of NH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== NH3BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3bh3.PNG|thumb|none|Summary table of optimised NH3BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000113 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000610 0.001800 YES
RMS Displacement 0.000350 0.001200 YES

</pre>

Link: [[Media:NH3BH3FREQUENCYANALYSIS.LOG| NH3BH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -0.0618 -0.0459 -0.0067 21.6073 21.6132 40.3723
Low frequencies --- 265.9940 632.3731 640.1266

=== 3D Image of NH3BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NH3BH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Association Energies: Ammonia-Borane, NH3BH3 ==

=== Calculations ===
From the summary tables of NH3 and NH3BH3 shown above:

E(NH3) = -56.55776863

E(BH3) = -26.61532359

E(NH3BH3) = -83.22469012

ΔE = E(NH3BH3) - [E(BH3) + E(NH3)]
= - 0.0516 a.u.
= - 135 kJ/mol

The bond strength of B-N
C-C, C-H

== NI3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/GEN
[[File:Ni3summary.PNG|thumb|none|Summary table of optimised NI3.]]

=== Optimisation ===
Optimised N-I distance: 2.18362 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES

</pre>

Link: [[Media:NI3 FREQ5.LOG| NI3 FREQ5.LOG]]

=== Frequency Analysis ===
<pre>
Low frequencies --- -12.7380 -12.7319 -6.2907 -0.0039 0.0188 0.0633
Low frequencies --- 101.0326 101.0333 147.4124
</pre>

=== 3D Image of NI3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NI3 FREQ5.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Ionic Liquids: Designer Solvent - [N(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Nch34summary.PNG|thumb|none|Summary table of optimised [N(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000108 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000820 0.001800 YES
RMS Displacement 0.000438 0.001200 YES
</pre>

Link: [[Media:NCH34 FREQUENCY.LOG| NCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- -0.0011 -0.0006 -0.0004 35.2376 35.2376 35.2376
Low frequencies --- 218.5723 317.3185 317.3185

=== 3D Image of [N(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [N(CH3)4]+ ===

[[File:Nch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [N(CH3)4]+]]

The formal charge is convenient as it associates full charges with certain atoms. They can be derived from the Lewis structure. However, in reality, the charges are delocalised among the atoms in the molecules, and the overall molecule may be neutral. Formal charge is only useful for indicating the charge of the overall molecule, not on the individual atoms.

For [N(CH3)4]+, the positive charge is positioned on the nitrogen because it is tetravalent. By using GaussView, it is now possible to develop very accurate descriptions of the electron distributions in molecules. The positive charge resides on the methyl groups, and each group carries [-0.484 + (3 x 0.269)] = 0.323, the overall charge for a CH3 group. N is more electronegative than C, and so N is expected to have the most negative charge. However, despite N is more electronegative, most of the negative charge resides on the C-C bonds due to the donation of lone pairs from N to the methyl groups.

{| class="wikitable" border="1"
|+ Charge distribution on [N(CH3)4]+
! Charge on Central Heteroatom (N) !! Charge on C !! Charge on H
|-
||-0.295 || -0.484 || 0.269
|}

=== LCAO-MO Diagram of [N(CH3)4]+ ===

{| class="wikitable"
!MO
!Energy (a.u.)
!MO Diagram
!LCAO-MO Diagram
|-
|7
|-0.9256
|[[File:MO7haien910.PNG|500x400px|thumb|center]]
|[[File:Lfo mo7.PNG|800x700px|thumb|center]]
|-
|14
|-0.6225
|[[File:MO14haien910.PNG|500x400px|thumb|center]]
|[[File:Lfo mo14.PNG|800x700px|thumb|center]]
|-
|16
|-0.5803
||[[File:MO16haien910.PNG|500x400px|thumb|center]]
||[[File:Lfo mo16.PNG|800x700px|thumb|center]]
|}

== Ionic Liquids: Designer Solvent - [P(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Pch34summary.PNG|thumb|none|Summary table of optimised [P(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000187 0.000450 YES
RMS Force 0.000109 0.000300 YES
Maximum Displacement 0.001460 0.001800 YES
RMS Displacement 0.000878 0.001200 YES

</pre>

Link: [[Media:PCH34 FREQUENCY.LOG| PCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- 0.0011 0.0013 0.0027 50.8172 50.8172 50.8172
Low frequencies --- 186.8946 211.7454 211.7454

=== 3D Image of [P(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> PCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [P(CH3)4]+ ===

[[File:Pch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [P(CH3)4]+]]

{| class="wikitable" border="1"
|+ Charge distribution on [P(CH3)4]+
! Charge on Central Heteroatom (P) !! Charge on C !! Charge on H
|-
| |1.667 || -1.060 || 0.298
|}

The charge on central heteroatom P is most positive as compared to C and H because Phosphorus is most electropositive among them.

Y2complabhaien910

2019-05-24T13:33:32Z

Ahl3617: /* LCAO-MO Diagram of [N(CH3)4]+ */

== BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarybh3.PNG|thumb|none|Summary table of optimised BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES
</pre>

Link: [[Media:AHL BH3 FREQ.LOG| AHL BH3 FREQ.LOG]]

=== Frequency Analysis ===
Low frequencies --- -28.3881 -26.4571 -26.4538 -0.0055 0.1739 0.4193
Low frequencies --- 1162.7284 1213.0022 1213.0049

=== 3D Image of BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents>AHL BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Vibrational Spectrum of Optimised BH3 ===

{| class="wikitable"
!Mode
!Frequency (cm-1)
!Infrared (Intensity)
!Symmetry
!IR Activity
!Vibration Type
|-
|1
|1163
|93
|a2"
|Yes
|Out of plant wagging
|-
|2
|1213
|14
|e'
|Slight
|In plane scissoring
|-
|3
|1213
|14
|e'
|Slight
|In plane rocking
|-
|4
|2582
|0
|a1'
|No
|Symmetric stretching
|-
|5
|2716
|126
|e'
|Yes
|Asymmetric stretching
|-
|6
|2716
|126
|e'
|Yes
|Asymmetric stretching
|}
[[File:Bh3irspectrum.PNG|none|600x600px|thumb|IR Spectrum of optimised BH3]]

Only 3 IR active signals are seen in the IR spectrum. Among the 6 vibrational frequencies calculated by Gaussian, vibrational modes 2 and 3, 5 and 6 are degenerate as their stretching frequencies are equivalent between each other. Vibrational mode 4 is symmetric so there is no overall dipole moment, hence it is not IR active.

=== MO Diagram of Optimised BH3 ===
[[File:Bh3mo.png|none|900x800px|thumb|MO Diagram of optimised BH3. <ref>P. Hunt; ''Molecular Orbitals in Inorganic Chemistry'', Hunt Research Group</ref>]]

The Linear Combination of Atomic Orbitals (LCAO) MOs are slightly different to the Hartree-Fock (real) MOs because LCAO only provides an approximation to the exact electronic structure of molecules. MO theory is useful in predicting energy levels and shapes of the MOs. The major difference is that Hartree-Fock is constructed from distorted AOs due to electronic distortions from ionic or covalent contributions. <ref> D. Butler, N. Kestner; ''Comparison of the Hartree-Fock and LCAO-MO Solutions for the Interaction of Rare-Gas Atoms in the Region of Small Overlap'', J. Chem. Phy., '''1970''', 53(5), pp. 1704 - 1707 </ref>

== NH3 ==
=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3.PNG|thumb|none|Summary table of optimised NH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000013 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000040 0.001800 YES
RMS Displacement 0.000013 0.001200 YES

</pre>

Link: [[Media:NH3FREQUENCYANALYSIS.LOG| NH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -8.5223 -8.4750 -0.0029 0.0335 0.1918 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

=== 3D Image of NH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== NH3BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3bh3.PNG|thumb|none|Summary table of optimised NH3BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000113 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000610 0.001800 YES
RMS Displacement 0.000350 0.001200 YES

</pre>

Link: [[Media:NH3BH3FREQUENCYANALYSIS.LOG| NH3BH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -0.0618 -0.0459 -0.0067 21.6073 21.6132 40.3723
Low frequencies --- 265.9940 632.3731 640.1266

=== 3D Image of NH3BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NH3BH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Association Energies: Ammonia-Borane, NH3BH3 ==

=== Calculations ===
From the summary tables of NH3 and NH3BH3 shown above:

E(NH3) = -56.55776863

E(BH3) = -26.61532359

E(NH3BH3) = -83.22469012

ΔE = E(NH3BH3) - [E(BH3) + E(NH3)]
= - 0.0516 a.u.
= - 135 kJ/mol

The bond strength of B-N
C-C, C-H

== NI3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/GEN
[[File:Ni3summary.PNG|thumb|none|Summary table of optimised NI3.]]

=== Optimisation ===
Optimised N-I distance: 2.18362 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES

</pre>

Link: [[Media:NI3 FREQ5.LOG| NI3 FREQ5.LOG]]

=== Frequency Analysis ===
<pre>
Low frequencies --- -12.7380 -12.7319 -6.2907 -0.0039 0.0188 0.0633
Low frequencies --- 101.0326 101.0333 147.4124
</pre>

=== 3D Image of NI3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NI3 FREQ5.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Ionic Liquids: Designer Solvent - [N(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Nch34summary.PNG|thumb|none|Summary table of optimised [N(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000108 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000820 0.001800 YES
RMS Displacement 0.000438 0.001200 YES
</pre>

Link: [[Media:NCH34 FREQUENCY.LOG| NCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- -0.0011 -0.0006 -0.0004 35.2376 35.2376 35.2376
Low frequencies --- 218.5723 317.3185 317.3185

=== 3D Image of [N(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [N(CH3)4]+ ===

[[File:Nch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [N(CH3)4]+]]

The formal charge is convenient as it associates full charges with certain atoms. They can be derived from the Lewis structure. However, in reality, the charges are delocalised among the atoms in the molecules, and the overall molecule may be neutral. Formal charge is only useful for indicating the charge of the overall molecule, not on the individual atoms.

For [N(CH3)4]+, the positive charge is positioned on the nitrogen because it is tetravalent. By using GaussView, it is now possible to develop very accurate descriptions of the electron distributions in molecules. The positive charge resides on the methyl groups, and each group carries [-0.484 + (3 x 0.269)] = 0.323, the overall charge for a CH3 group. N is more electronegative than C, and so N is expected to have the most negative charge. However, despite N is more electronegative, most of the negative charge resides on the C-C bonds due to the donation of lone pairs from N to the methyl groups.

{| class="wikitable" border="1"
|+ Charge distribution on [N(CH3)4]+
! Charge on Central Heteroatom (N) !! Charge on C !! Charge on H
|-
||-0.295 || -0.484 || 0.269
|}

=== LCAO-MO Diagram of [N(CH3)4]+ ===

{| class="wikitable"
!MO
!Energy (a.u.)
!MO Diagram
!LCAO-MO Diagram
|-
|7
|-0.9256
|[[File:MO7haien910.PNG|800x700px|thumb|center]]
|[[File:Lfo mo7.PNG|800x700px|thumb|center]]
|-
|14
|-0.6225
|[[File:MO14haien910.PNG|800x700px|thumb|center]]
|[[File:Lfo mo14.PNG|800x700px|thumb|center]]
|-
|16
|-0.5803
||[[File:MO16haien910.PNG|800x700px|thumb|center]]
||[[File:Lfo mo16.PNG|800x700px|thumb|center]]
|}

== Ionic Liquids: Designer Solvent - [P(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Pch34summary.PNG|thumb|none|Summary table of optimised [P(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000187 0.000450 YES
RMS Force 0.000109 0.000300 YES
Maximum Displacement 0.001460 0.001800 YES
RMS Displacement 0.000878 0.001200 YES

</pre>

Link: [[Media:PCH34 FREQUENCY.LOG| PCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- 0.0011 0.0013 0.0027 50.8172 50.8172 50.8172
Low frequencies --- 186.8946 211.7454 211.7454

=== 3D Image of [P(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> PCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [P(CH3)4]+ ===

[[File:Pch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [P(CH3)4]+]]

{| class="wikitable" border="1"
|+ Charge distribution on [P(CH3)4]+
! Charge on Central Heteroatom (P) !! Charge on C !! Charge on H
|-
| |1.667 || -1.060 || 0.298
|}

The charge on central heteroatom P is most positive as compared to C and H because Phosphorus is most electropositive among them.

Y2complabhaien910

2019-05-24T13:26:12Z

File:Lfo mo7.PNG

2019-05-24T12:21:07Z

Ahl3617: Ahl3617 uploaded a new version of File:Lfo mo7.PNG

Y2complabhaien910

2019-05-24T12:11:47Z

Ahl3617: /* LCAO-MO Diagram of [N(CH3)4]+ */

== BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarybh3.PNG|thumb|none|Summary table of optimised BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES
</pre>

Link: [[Media:AHL BH3 FREQ.LOG| AHL BH3 FREQ.LOG]]

=== Frequency Analysis ===
Low frequencies --- -28.3881 -26.4571 -26.4538 -0.0055 0.1739 0.4193
Low frequencies --- 1162.7284 1213.0022 1213.0049

=== 3D Image of BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents>AHL BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Vibrational Spectrum of Optimised BH3 ===

{| class="wikitable"
!Mode
!Frequency (cm-1)
!Infrared (Intensity)
!Symmetry
!IR Activity
!Vibration Type
|-
|1
|1163
|93
|a2"
|Yes
|Out of plant wagging
|-
|2
|1213
|14
|e'
|Slight
|In plane scissoring
|-
|3
|1213
|14
|e'
|Slight
|In plane rocking
|-
|4
|2582
|0
|a1'
|No
|Symmetric stretching
|-
|5
|2716
|126
|e'
|Yes
|Asymmetric stretching
|-
|6
|2716
|126
|e'
|Yes
|Asymmetric stretching
|}
[[File:Bh3irspectrum.PNG|none|600x600px|thumb|IR Spectrum of optimised BH3]]

Only 3 IR active signals are seen in the IR spectrum. Among the 6 vibrational frequencies calculated by Gaussian, vibrational modes 2 and 3, 5 and 6 are degenerate as their stretching frequencies are equivalent between each other. Vibrational mode 4 is symmetric so there is no overall dipole moment, hence it is not IR active.

=== MO Diagram of Optimised BH3 ===
[[File:Bh3mo.png|none|900x800px|thumb|MO Diagram of optimised BH3. <ref>P. Hunt; ''Molecular Orbitals in Inorganic Chemistry'', Hunt Research Group</ref>]]

The Linear Combination of Atomic Orbitals (LCAO) MOs are slightly different to the Hartree-Fock (real) MOs because LCAO only provides an approximation to the exact electronic structure of molecules. MO theory is useful in predicting energy levels and shapes of the MOs. The major difference is that Hartree-Fock is constructed from distorted AOs due to electronic distortions from ionic or covalent contributions. <ref> D. Butler, N. Kestner; ''Comparison of the Hartree-Fock and LCAO-MO Solutions for the Interaction of Rare-Gas Atoms in the Region of Small Overlap'', J. Chem. Phy., '''1970''', 53(5), pp. 1704 - 1707 </ref>

== NH3 ==
=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3.PNG|thumb|none|Summary table of optimised NH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000013 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000040 0.001800 YES
RMS Displacement 0.000013 0.001200 YES

</pre>

Link: [[Media:NH3FREQUENCYANALYSIS.LOG| NH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -8.5223 -8.4750 -0.0029 0.0335 0.1918 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

=== 3D Image of NH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== NH3BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3bh3.PNG|thumb|none|Summary table of optimised NH3BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000113 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000610 0.001800 YES
RMS Displacement 0.000350 0.001200 YES

</pre>

Link: [[Media:NH3BH3FREQUENCYANALYSIS.LOG| NH3BH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -0.0618 -0.0459 -0.0067 21.6073 21.6132 40.3723
Low frequencies --- 265.9940 632.3731 640.1266

=== 3D Image of NH3BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NH3BH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Association Energies: Ammonia-Borane, NH3BH3 ==

=== Calculations ===
From the summary tables of NH3 and NH3BH3 shown above:

E(NH3) = -56.55776863

E(BH3) = -26.61532359

E(NH3BH3) = -83.22469012

ΔE = E(NH3BH3) - [E(BH3) + E(NH3)]
= - 0.0516 a.u.
= - 135 kJ/mol

The bond strength of B-N
C-C, C-H

== NI3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/GEN
[[File:Ni3summary.PNG|thumb|none|Summary table of optimised NI3.]]

=== Optimisation ===
Optimised N-I distance: 2.18362 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES

</pre>

Link: [[Media:NI3 FREQ5.LOG| NI3 FREQ5.LOG]]

=== Frequency Analysis ===
<pre>
Low frequencies --- -12.7380 -12.7319 -6.2907 -0.0039 0.0188 0.0633
Low frequencies --- 101.0326 101.0333 147.4124
</pre>

=== 3D Image of NI3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NI3 FREQ5.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Ionic Liquids: Designer Solvent - [N(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Nch34summary.PNG|thumb|none|Summary table of optimised [N(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000108 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000820 0.001800 YES
RMS Displacement 0.000438 0.001200 YES
</pre>

Link: [[Media:NCH34 FREQUENCY.LOG| NCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- -0.0011 -0.0006 -0.0004 35.2376 35.2376 35.2376
Low frequencies --- 218.5723 317.3185 317.3185

=== 3D Image of [N(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [N(CH3)4]+ ===

[[File:Nch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [N(CH3)4]+]]

The formal charge is convenient as it associates full charges with certain atoms. They can be derived from the Lewis structure. However, in reality, the charges are delocalised among the atoms in the molecules, and the overall molecule may be neutral. Formal charge is only useful for indicating the charge of the overall molecule, not on the individual atoms.

For [N(CH3)4]+, the positive charge is positioned on the nitrogen because it is tetravalent. By using GaussView, it is now possible to develop very accurate descriptions of the electron distributions in molecules. The positive charge resides on the methyl groups, and each group carries [-0.484 + (3 x 0.269)] = 0.323, the overall charge for a CH3 group. N is more electronegative than C, and so N is expected to have the most negative charge. However, despite N is more electronegative, most of the negative charge resides on the C-C bonds due to the donation of lone pairs from N to the methyl groups.

{| class="wikitable" border="1"
|+ Charge distribution on [N(CH3)4]+
! Charge on Central Heteroatom (N) !! Charge on C !! Charge on H
|-
||-0.295 || -0.484 || 0.269
|}

=== LCAO-MO Diagram of [N(CH3)4]+ ===

{| class="wikitable"
!MO
!Energy (a.u.)
!MO Diagram
!LCAO-MO Diagram
|-
|7
|1163
|[[File:MO7haien910.PNG|800x700px|thumb|center]]
|[[File:Lfo mo7.PNG|800x700px|thumb|center]]
|-
|2
|1213
|14
|e'
|-
|3
|1213
|14
|e'
|}

== Ionic Liquids: Designer Solvent - [P(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Pch34summary.PNG|thumb|none|Summary table of optimised [P(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000187 0.000450 YES
RMS Force 0.000109 0.000300 YES
Maximum Displacement 0.001460 0.001800 YES
RMS Displacement 0.000878 0.001200 YES

</pre>

Link: [[Media:PCH34 FREQUENCY.LOG| PCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- 0.0011 0.0013 0.0027 50.8172 50.8172 50.8172
Low frequencies --- 186.8946 211.7454 211.7454

=== 3D Image of [P(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> PCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [P(CH3)4]+ ===

[[File:Pch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [P(CH3)4]+]]

{| class="wikitable" border="1"
|+ Charge distribution on [P(CH3)4]+
! Charge on Central Heteroatom (P) !! Charge on C !! Charge on H
|-
| |1.667 || -1.060 || 0.298
|}

The charge on central heteroatom P is most positive as compared to C and H because Phosphorus is most electropositive among them.

Y2complabhaien910

2019-05-24T12:11:19Z

Ahl3617: /* LCAO-MO Diagram of [N(CH3)4]+ */

== BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarybh3.PNG|thumb|none|Summary table of optimised BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES
</pre>

Link: [[Media:AHL BH3 FREQ.LOG| AHL BH3 FREQ.LOG]]

=== Frequency Analysis ===
Low frequencies --- -28.3881 -26.4571 -26.4538 -0.0055 0.1739 0.4193
Low frequencies --- 1162.7284 1213.0022 1213.0049

=== 3D Image of BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents>AHL BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Vibrational Spectrum of Optimised BH3 ===

{| class="wikitable"
!Mode
!Frequency (cm-1)
!Infrared (Intensity)
!Symmetry
!IR Activity
!Vibration Type
|-
|1
|1163
|93
|a2"
|Yes
|Out of plant wagging
|-
|2
|1213
|14
|e'
|Slight
|In plane scissoring
|-
|3
|1213
|14
|e'
|Slight
|In plane rocking
|-
|4
|2582
|0
|a1'
|No
|Symmetric stretching
|-
|5
|2716
|126
|e'
|Yes
|Asymmetric stretching
|-
|6
|2716
|126
|e'
|Yes
|Asymmetric stretching
|}
[[File:Bh3irspectrum.PNG|none|600x600px|thumb|IR Spectrum of optimised BH3]]

Only 3 IR active signals are seen in the IR spectrum. Among the 6 vibrational frequencies calculated by Gaussian, vibrational modes 2 and 3, 5 and 6 are degenerate as their stretching frequencies are equivalent between each other. Vibrational mode 4 is symmetric so there is no overall dipole moment, hence it is not IR active.

=== MO Diagram of Optimised BH3 ===
[[File:Bh3mo.png|none|900x800px|thumb|MO Diagram of optimised BH3. <ref>P. Hunt; ''Molecular Orbitals in Inorganic Chemistry'', Hunt Research Group</ref>]]

The Linear Combination of Atomic Orbitals (LCAO) MOs are slightly different to the Hartree-Fock (real) MOs because LCAO only provides an approximation to the exact electronic structure of molecules. MO theory is useful in predicting energy levels and shapes of the MOs. The major difference is that Hartree-Fock is constructed from distorted AOs due to electronic distortions from ionic or covalent contributions. <ref> D. Butler, N. Kestner; ''Comparison of the Hartree-Fock and LCAO-MO Solutions for the Interaction of Rare-Gas Atoms in the Region of Small Overlap'', J. Chem. Phy., '''1970''', 53(5), pp. 1704 - 1707 </ref>

== NH3 ==
=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3.PNG|thumb|none|Summary table of optimised NH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000013 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000040 0.001800 YES
RMS Displacement 0.000013 0.001200 YES

</pre>

Link: [[Media:NH3FREQUENCYANALYSIS.LOG| NH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -8.5223 -8.4750 -0.0029 0.0335 0.1918 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

=== 3D Image of NH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== NH3BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3bh3.PNG|thumb|none|Summary table of optimised NH3BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000113 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000610 0.001800 YES
RMS Displacement 0.000350 0.001200 YES

</pre>

Link: [[Media:NH3BH3FREQUENCYANALYSIS.LOG| NH3BH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -0.0618 -0.0459 -0.0067 21.6073 21.6132 40.3723
Low frequencies --- 265.9940 632.3731 640.1266

=== 3D Image of NH3BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NH3BH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Association Energies: Ammonia-Borane, NH3BH3 ==

=== Calculations ===
From the summary tables of NH3 and NH3BH3 shown above:

E(NH3) = -56.55776863

E(BH3) = -26.61532359

E(NH3BH3) = -83.22469012

ΔE = E(NH3BH3) - [E(BH3) + E(NH3)]
= - 0.0516 a.u.
= - 135 kJ/mol

The bond strength of B-N
C-C, C-H

== NI3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/GEN
[[File:Ni3summary.PNG|thumb|none|Summary table of optimised NI3.]]

=== Optimisation ===
Optimised N-I distance: 2.18362 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES

</pre>

Link: [[Media:NI3 FREQ5.LOG| NI3 FREQ5.LOG]]

=== Frequency Analysis ===
<pre>
Low frequencies --- -12.7380 -12.7319 -6.2907 -0.0039 0.0188 0.0633
Low frequencies --- 101.0326 101.0333 147.4124
</pre>

=== 3D Image of NI3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NI3 FREQ5.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Ionic Liquids: Designer Solvent - [N(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Nch34summary.PNG|thumb|none|Summary table of optimised [N(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000108 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000820 0.001800 YES
RMS Displacement 0.000438 0.001200 YES
</pre>

Link: [[Media:NCH34 FREQUENCY.LOG| NCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- -0.0011 -0.0006 -0.0004 35.2376 35.2376 35.2376
Low frequencies --- 218.5723 317.3185 317.3185

=== 3D Image of [N(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [N(CH3)4]+ ===

[[File:Nch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [N(CH3)4]+]]

The formal charge is convenient as it associates full charges with certain atoms. They can be derived from the Lewis structure. However, in reality, the charges are delocalised among the atoms in the molecules, and the overall molecule may be neutral. Formal charge is only useful for indicating the charge of the overall molecule, not on the individual atoms.

For [N(CH3)4]+, the positive charge is positioned on the nitrogen because it is tetravalent. By using GaussView, it is now possible to develop very accurate descriptions of the electron distributions in molecules. The positive charge resides on the methyl groups, and each group carries [-0.484 + (3 x 0.269)] = 0.323, the overall charge for a CH3 group. N is more electronegative than C, and so N is expected to have the most negative charge. However, despite N is more electronegative, most of the negative charge resides on the C-C bonds due to the donation of lone pairs from N to the methyl groups.

{| class="wikitable" border="1"
|+ Charge distribution on [N(CH3)4]+
! Charge on Central Heteroatom (N) !! Charge on C !! Charge on H
|-
||-0.295 || -0.484 || 0.269
|}

=== LCAO-MO Diagram of [N(CH3)4]+ ===

{| class="wikitable"
!MO
!Energy (a.u.)
!MO Diagram
!LCAO-MO Diagram
|-
|7
|1163
|[[File:MO7haien910.PNG|500x400px|thumb|center]]
|[[File:Lfo mo7.PNG|500x400px|thumb|center]]
|-
|2
|1213
|14
|e'
|-
|3
|1213
|14
|e'
|}

== Ionic Liquids: Designer Solvent - [P(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Pch34summary.PNG|thumb|none|Summary table of optimised [P(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000187 0.000450 YES
RMS Force 0.000109 0.000300 YES
Maximum Displacement 0.001460 0.001800 YES
RMS Displacement 0.000878 0.001200 YES

</pre>

Link: [[Media:PCH34 FREQUENCY.LOG| PCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- 0.0011 0.0013 0.0027 50.8172 50.8172 50.8172
Low frequencies --- 186.8946 211.7454 211.7454

=== 3D Image of [P(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> PCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [P(CH3)4]+ ===

[[File:Pch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [P(CH3)4]+]]

{| class="wikitable" border="1"
|+ Charge distribution on [P(CH3)4]+
! Charge on Central Heteroatom (P) !! Charge on C !! Charge on H
|-
| |1.667 || -1.060 || 0.298
|}

The charge on central heteroatom P is most positive as compared to C and H because Phosphorus is most electropositive among them.

File:Lfo mo7.PNG

2019-05-24T12:10:02Z

Ahl3617:

Y2complabhaien910

2019-05-24T12:05:16Z

Ahl3617: /* LCAO-MO Diagram of [N(CH3)4]+ */

== BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarybh3.PNG|thumb|none|Summary table of optimised BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES
</pre>

Link: [[Media:AHL BH3 FREQ.LOG| AHL BH3 FREQ.LOG]]

=== Frequency Analysis ===
Low frequencies --- -28.3881 -26.4571 -26.4538 -0.0055 0.1739 0.4193
Low frequencies --- 1162.7284 1213.0022 1213.0049

=== 3D Image of BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents>AHL BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Vibrational Spectrum of Optimised BH3 ===

{| class="wikitable"
!Mode
!Frequency (cm-1)
!Infrared (Intensity)
!Symmetry
!IR Activity
!Vibration Type
|-
|1
|1163
|93
|a2"
|Yes
|Out of plant wagging
|-
|2
|1213
|14
|e'
|Slight
|In plane scissoring
|-
|3
|1213
|14
|e'
|Slight
|In plane rocking
|-
|4
|2582
|0
|a1'
|No
|Symmetric stretching
|-
|5
|2716
|126
|e'
|Yes
|Asymmetric stretching
|-
|6
|2716
|126
|e'
|Yes
|Asymmetric stretching
|}
[[File:Bh3irspectrum.PNG|none|600x600px|thumb|IR Spectrum of optimised BH3]]

Only 3 IR active signals are seen in the IR spectrum. Among the 6 vibrational frequencies calculated by Gaussian, vibrational modes 2 and 3, 5 and 6 are degenerate as their stretching frequencies are equivalent between each other. Vibrational mode 4 is symmetric so there is no overall dipole moment, hence it is not IR active.

=== MO Diagram of Optimised BH3 ===
[[File:Bh3mo.png|none|900x800px|thumb|MO Diagram of optimised BH3. <ref>P. Hunt; ''Molecular Orbitals in Inorganic Chemistry'', Hunt Research Group</ref>]]

The Linear Combination of Atomic Orbitals (LCAO) MOs are slightly different to the Hartree-Fock (real) MOs because LCAO only provides an approximation to the exact electronic structure of molecules. MO theory is useful in predicting energy levels and shapes of the MOs. The major difference is that Hartree-Fock is constructed from distorted AOs due to electronic distortions from ionic or covalent contributions. <ref> D. Butler, N. Kestner; ''Comparison of the Hartree-Fock and LCAO-MO Solutions for the Interaction of Rare-Gas Atoms in the Region of Small Overlap'', J. Chem. Phy., '''1970''', 53(5), pp. 1704 - 1707 </ref>

== NH3 ==
=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3.PNG|thumb|none|Summary table of optimised NH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000013 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000040 0.001800 YES
RMS Displacement 0.000013 0.001200 YES

</pre>

Link: [[Media:NH3FREQUENCYANALYSIS.LOG| NH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -8.5223 -8.4750 -0.0029 0.0335 0.1918 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

=== 3D Image of NH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== NH3BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3bh3.PNG|thumb|none|Summary table of optimised NH3BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000113 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000610 0.001800 YES
RMS Displacement 0.000350 0.001200 YES

</pre>

Link: [[Media:NH3BH3FREQUENCYANALYSIS.LOG| NH3BH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -0.0618 -0.0459 -0.0067 21.6073 21.6132 40.3723
Low frequencies --- 265.9940 632.3731 640.1266

=== 3D Image of NH3BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NH3BH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Association Energies: Ammonia-Borane, NH3BH3 ==

=== Calculations ===
From the summary tables of NH3 and NH3BH3 shown above:

E(NH3) = -56.55776863

E(BH3) = -26.61532359

E(NH3BH3) = -83.22469012

ΔE = E(NH3BH3) - [E(BH3) + E(NH3)]
= - 0.0516 a.u.
= - 135 kJ/mol

The bond strength of B-N
C-C, C-H

== NI3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/GEN
[[File:Ni3summary.PNG|thumb|none|Summary table of optimised NI3.]]

=== Optimisation ===
Optimised N-I distance: 2.18362 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES

</pre>

Link: [[Media:NI3 FREQ5.LOG| NI3 FREQ5.LOG]]

=== Frequency Analysis ===
<pre>
Low frequencies --- -12.7380 -12.7319 -6.2907 -0.0039 0.0188 0.0633
Low frequencies --- 101.0326 101.0333 147.4124
</pre>

=== 3D Image of NI3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NI3 FREQ5.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Ionic Liquids: Designer Solvent - [N(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Nch34summary.PNG|thumb|none|Summary table of optimised [N(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000108 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000820 0.001800 YES
RMS Displacement 0.000438 0.001200 YES
</pre>

Link: [[Media:NCH34 FREQUENCY.LOG| NCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- -0.0011 -0.0006 -0.0004 35.2376 35.2376 35.2376
Low frequencies --- 218.5723 317.3185 317.3185

=== 3D Image of [N(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [N(CH3)4]+ ===

[[File:Nch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [N(CH3)4]+]]

The formal charge is convenient as it associates full charges with certain atoms. They can be derived from the Lewis structure. However, in reality, the charges are delocalised among the atoms in the molecules, and the overall molecule may be neutral. Formal charge is only useful for indicating the charge of the overall molecule, not on the individual atoms.

For [N(CH3)4]+, the positive charge is positioned on the nitrogen because it is tetravalent. By using GaussView, it is now possible to develop very accurate descriptions of the electron distributions in molecules. The positive charge resides on the methyl groups, and each group carries [-0.484 + (3 x 0.269)] = 0.323, the overall charge for a CH3 group. N is more electronegative than C, and so N is expected to have the most negative charge. However, despite N is more electronegative, most of the negative charge resides on the C-C bonds due to the donation of lone pairs from N to the methyl groups.

{| class="wikitable" border="1"
|+ Charge distribution on [N(CH3)4]+
! Charge on Central Heteroatom (N) !! Charge on C !! Charge on H
|-
||-0.295 || -0.484 || 0.269
|}

=== LCAO-MO Diagram of [N(CH3)4]+ ===

{| class="wikitable"
!MO
!Energy (a.u.)
!MO Diagram
!LCAO-MO Diagram
|-
|7
|1163
|[[File:MO7haien910.PNG|500x400px|thumb|center]]
|a2"
|-
|2
|1213
|14
|e'
|-
|3
|1213
|14
|e'
|}

== Ionic Liquids: Designer Solvent - [P(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Pch34summary.PNG|thumb|none|Summary table of optimised [P(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000187 0.000450 YES
RMS Force 0.000109 0.000300 YES
Maximum Displacement 0.001460 0.001800 YES
RMS Displacement 0.000878 0.001200 YES

</pre>

Link: [[Media:PCH34 FREQUENCY.LOG| PCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- 0.0011 0.0013 0.0027 50.8172 50.8172 50.8172
Low frequencies --- 186.8946 211.7454 211.7454

=== 3D Image of [P(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> PCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [P(CH3)4]+ ===

[[File:Pch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [P(CH3)4]+]]

{| class="wikitable" border="1"
|+ Charge distribution on [P(CH3)4]+
! Charge on Central Heteroatom (P) !! Charge on C !! Charge on H
|-
| |1.667 || -1.060 || 0.298
|}

The charge on central heteroatom P is most positive as compared to C and H because Phosphorus is most electropositive among them.

File:MO7haien910.PNG

2019-05-24T12:04:48Z

Ahl3617:

2019-05-24T09:21:18Z

Ahl3617: /* 3D Image of [N(CH3)4]+ */

== BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarybh3.PNG|thumb|none|Summary table of optimised BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES
</pre>

Link: [[Media:AHL BH3 FREQ.LOG| AHL BH3 FREQ.LOG]]

=== Frequency Analysis ===
Low frequencies --- -28.3881 -26.4571 -26.4538 -0.0055 0.1739 0.4193
Low frequencies --- 1162.7284 1213.0022 1213.0049

=== 3D Image of BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents>AHL BH3 FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Vibrational Spectrum of Optimised BH3 ===

{| class="wikitable"
!Mode
!Frequency (cm-1)
!Infrared (Intensity)
!Symmetry
!IR Activity
!Vibration Type
|-
|1
|1163
|93
|a2"
|Yes
|Out of plant wagging
|-
|2
|1213
|14
|e'
|Slight
|In plane scissoring
|-
|3
|1213
|14
|e'
|Slight
|In plane rocking
|-
|4
|2582
|0
|a1'
|No
|Symmetric stretching
|-
|5
|2716
|126
|e'
|Yes
|Asymmetric stretching
|-
|6
|2716
|126
|e'
|Yes
|Asymmetric stretching
|}
[[File:Bh3irspectrum.PNG|none|600x600px|thumb|IR Spectrum of optimised BH3]]

Only 3 IR active signals are seen in the IR spectrum. Among the 6 vibrational frequencies calculated by Gaussian, vibrational modes 2 and 3, 5 and 6 are degenerate as their stretching frequencies are equivalent between each other. Vibrational mode 4 is symmetric so there is no overall dipole moment, hence it is not IR active.

=== MO Diagram of Optimised BH3 ===
[[File:Bh3mo.png|none|900x800px|thumb|MO Diagram of optimised BH3. <ref>P. Hunt; ''Molecular Orbitals in Inorganic Chemistry'', Hunt Research Group</ref>]]

The Linear Combination of Atomic Orbitals (LCAO) MOs are slightly different to the Hartree-Fock (real) MOs because LCAO only provides an approximation to the exact electronic structure of molecules. MO theory is useful in predicting energy levels and shapes of the MOs. The major difference is that Hartree-Fock is constructed from distorted AOs due to electronic distortions from ionic or covalent contributions. <ref> D. Butler, N. Kestner; ''Comparison of the Hartree-Fock and LCAO-MO Solutions for the Interaction of Rare-Gas Atoms in the Region of Small Overlap'', J. Chem. Phy., '''1970''', 53(5), pp. 1704 - 1707 </ref>

== NH3 ==
=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3.PNG|thumb|none|Summary table of optimised NH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000013 0.000450 YES
RMS Force 0.000006 0.000300 YES
Maximum Displacement 0.000040 0.001800 YES
RMS Displacement 0.000013 0.001200 YES

</pre>

Link: [[Media:NH3FREQUENCYANALYSIS.LOG| NH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -8.5223 -8.4750 -0.0029 0.0335 0.1918 26.4067
Low frequencies --- 1089.7616 1694.1862 1694.1866

=== 3D Image of NH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents> NH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== NH3BH3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Summarynh3bh3.PNG|thumb|none|Summary table of optimised NH3BH3.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000113 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000610 0.001800 YES
RMS Displacement 0.000350 0.001200 YES

</pre>

Link: [[Media:NH3BH3FREQUENCYANALYSIS.LOG| NH3BH3FREQUENCYANALYSIS.LOG]]

=== Frequency Analysis ===
Low frequencies --- -0.0618 -0.0459 -0.0067 21.6073 21.6132 40.3723
Low frequencies --- 265.9940 632.3731 640.1266

=== 3D Image of NH3BH3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents> NH3BH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Association Energies: Ammonia-Borane, NH3BH3 ==

=== Calculations ===
From the summary tables of NH3 and NH3BH3 shown above:

E(NH3) = -56.55776863

E(BH3) = -26.61532359

E(NH3BH3) = -83.22469012

ΔE = E(NH3BH3) - [E(BH3) + E(NH3)]
= - 0.0516 a.u.
= - 135 kJ/mol

The bond strength of B-N
C-C, C-H

== NI3 ==

=== Summary ===
''Method and Basis Set'': RB3LYP/GEN
[[File:Ni3summary.PNG|thumb|none|Summary table of optimised NI3.]]

=== Optimisation ===
Optimised N-I distance: 2.18362 Å
<pre>
Item Value Threshold Converged?
Maximum Force 0.000064 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000278 0.001200 YES

</pre>

Link: [[Media:NI3 FREQ5.LOG| NI3 FREQ5.LOG]]

=== Frequency Analysis ===
<pre>
Low frequencies --- -12.7380 -12.7319 -6.2907 -0.0039 0.0188 0.0633
Low frequencies --- 101.0326 101.0333 147.4124
</pre>

=== 3D Image of NI3 ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>200</size>
<uploadedFileContents> NH3BH3FREQUENCYANALYSIS.LOG</uploadedFileContents>
</jmolApplet></jmol>

== Ionic Liquids: Designer Solvent - [N(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Nch34summary.PNG|thumb|none|Summary table of optimised [N(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000108 0.000450 YES
RMS Force 0.000063 0.000300 YES
Maximum Displacement 0.000820 0.001800 YES
RMS Displacement 0.000438 0.001200 YES
</pre>

Link: [[Media:NCH34 FREQUENCY.LOG| NCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- -0.0011 -0.0006 -0.0004 35.2376 35.2376 35.2376
Low frequencies --- 218.5723 317.3185 317.3185

=== 3D Image of [N(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> NCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [N(CH3)4]+ ===

[[File:Nch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [N(CH3)4]+]]

The formal charge is convenient as it associates full charges with certain atoms. They can be derived from the Lewis structure. However, in reality, the charges are delocalised among the atoms in the molecules, and the overall molecule may be neutral. Formal charge is only useful for indicating the charge of the overall molecule, not on the individual atoms.

For [N(CH3)4]+, the positive charge is positioned on the nitrogen because it is tetravalent. By using GaussView, it is now possible to develop very accurate descriptions of the electron distributions in molecules. The calculations now indicate that N atom is neutral. The positive charge resides on the methyl groups, and each carries [-0.484 + (3 x 0.269)] = 0.323, the overall charge for a CH3 group. N is more electronegative than C, hence the more negative charge on N.

{| class="wikitable" border="1"
|+ Charge distribution on [N(CH3)4]+
! Charge on Central Heteroatom (N) !! Charge on C !! Charge on H
|-
||-0.295 || -0.484 || 0.269
|}

== Ionic Liquids: Designer Solvent - [P(CH3)4]+ ==

=== Summary ===
''Method and Basis Set'': RB3LYP/6-31G (d,p)
[[File:Pch34summary.PNG|thumb|none|Summary table of optimised [P(CH3)4]+.]]

=== Optimisation ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000187 0.000450 YES
RMS Force 0.000109 0.000300 YES
Maximum Displacement 0.001460 0.001800 YES
RMS Displacement 0.000878 0.001200 YES

</pre>

Link: [[Media:PCH34 FREQUENCY.LOG| PCH34 FREQUENCY.LOG]]

=== Frequency Analysis ===

Low frequencies --- 0.0011 0.0013 0.0027 50.8172 50.8172 50.8172
Low frequencies --- 186.8946 211.7454 211.7454

=== 3D Image of [P(CH3)4]+ ===
<jmol><jmolApplet>
<title></title>
<color>black</color>
<size>380</size>
<uploadedFileContents> PCH34 FREQUENCY.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Charge Distribution of [P(CH3)4]+ ===

[[File:Pch34chargedis.PNG|500x400px|thumb|center|Charge distribution of [P(CH3)4]+]]

{| class="wikitable" border="1"
|+ Charge distribution on [P(CH3)4]+
! Charge on Central Heteroatom (P) !! Charge on C !! Charge on H
|-
| |1.667 || -1.060 || 0.298
|}