== Analysis of BH3 using Gaussian (B3LYP/6-31G(d,p)) ==

=== Summary table ===

[[File:Ekm_bh3_freq_summary.PNG]]

=== 'Item' table ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.000064 0.001800 YES
RMS Displacement 0.000039 0.001200 YES </pre>

=== Frequency analysis log file ===

[[Media: EKM_BH3_FREQ.LOG]]

=== Low frequencies ===

<pre> Low frequencies --- -2.1192 -1.0709 -0.0054 2.3344 10.3048 10.3603
Low frequencies --- 1162.9863 1213.1759 1213.1786
</pre>

=== Jmol dynamic image ===

<jmol><jmolApplet>
<title>Optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== IR Spectrum and Discussion ===

[[File: Ekm_bh3_freq_ir.PNG|left|500px|thumb| IR Spectrum for BH3]]

{| class="wikitable" border="1"
! Mode !! Frequency !! Infrared
|-
| 1 || 1162.99 || 92.5493
|-
| 2 || 1213.18 || 14.0547
|-
| 3 || 1213.18 || 14.0583
|-
| 4 || 2582.31 || 0.0000
|-
| 5 || 2715.48 || 126.3290
|-
| 6 || 2715.49 || 126.3194
|}

The above spectrum shows three distinct peaks, however there are 6 predicted vibrations. The reason for the appearance of only 3 peaks is due to there being 2 pairs of degenerate vibrations. Modes 2 and 3 are both bends, with the same frequency and very similar amplitudes. Similarly, modes 5 and 6 occur almost the same frequency and amplitude. They are both stretches. Finally, mode 4 is not observed on the spectrum because it has an IR intensity of 0.

== MO Diagram for BH3 ==

[[File: Ekm_bh3_mo.PNG|400px]]

== Investigating Association Energies using Ammonia-Borane (B3LYP/6-31G(d,p)) ==

=== Summary table for NH3 ===

[[File: Ekm_nh3__freq_summary.PNG]]

=== Summary table for NH3BH3 ===

[[File: Ekm_nh3bh3_freq_summary.PNG]]

=== 'Item' table for NH3 ===

<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>

=== 'Item' table for NH3BH3 ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000123 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000515 0.001800 YES
RMS Displacement 0.000296 0.001200 YES
</pre>

=== NH3 log file ===

[[Media: EKM_NH3_FREQ.LOG]]

=== NH3BH3 log file ===

[[Media: EKM_NH3BH3_FREQ.LOG]]

=== NH3 low frequencies ===

<pre>Low frequencies --- -8.5646 -8.5588 -0.0047 0.0454 0.1784 26.4183
Low frequencies --- 1089.7603 1694.1865 1694.1865</pre>

=== NH3BH3 low frequencies ===

<pre>Low frequencies --- 0.0008 0.0010 0.0011 8.4280 18.7605 41.6531
Low frequencies --- 266.4501 632.1525 638.6866
</pre>

=== NH3 Jmol ===

<jmol><jmolApplet>
<title>Optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== NH3BH3 Jmol ===

<jmol><jmolApplet>
<title>Optimised NH3BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NH3BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Bond strength calculations ===

E(NH3)= -56.55777 au

E(BH3)= -26.61532 au

E(NH3BH3)= -83.22469 au

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = -0.0516 au

-0.05163 au ---> -135.4758 kJ/mol

By comparing the N-B bond enthalpy to both N-H and B-H bond enthalpies, we can see that it is significantly lower. This implies that the dative bond is relatively weak.

== Creating a molecule of NI3 (B3LYP/6-31G(d,p)LANL2DZ) ==

=== NI3 log file ===

[[Media: EKM_NI3_OPTFREQ.LOG]]

=== Summary table ===

[[File: Ekm_NI3_summary.PNG]]

=== 'Item' table ===

<pre> Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000022 0.001800 YES
RMS Displacement 0.000014 0.001200 YES
</pre>

=== Low frequencies ===

<pre>Low frequencies --- -12.5520 -12.5458 -6.0044 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9976 147.3377
</pre>

=== Jmol dynamic image ===

<jmol><jmolApplet>
<title>Optimised NI3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NI3_OPTFREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimised N-I distance is 2.18396

==Ionic Liquids: Designer Solvents==

=== Optimisation and Frequency analysis of [N(CH3)4]+===

==== Summary table ====

[[File: Ekm_summary_complex_n.PNG]]

==== 'Item' Table ====

<pre>Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000973 0.001800 YES
RMS Displacement 0.000260 0.001200 YES
</pre>

==== Frequency analysis log file ====

[[Media: EKM_FREQ_COMPLEX_N.LOG]]

==== Low frequencies ====

<pre>Low frequencies --- 0.0001 0.0008 0.0012 34.4293 34.4293 34.4293
Low frequencies --- 216.3683 315.8252 315.8252
</pre>

==== Jmol dynamic image ====

<jmol><jmolApplet>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_FREQ_COMPLEX_N.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Optimisation and Frequency analysis of [P(CH3)4]+===

====Summary table====

[[File: Ekm_summary_complex_p.PNG]]

===='Item' table====

<pre> Item Value Threshold Converged?
Maximum Force 0.000151 0.000450 YES
RMS Force 0.000034 0.000300 YES
Maximum Displacement 0.000728 0.001800 YES
RMS Displacement 0.000280 0.001200 YES
</pre>

====Frequency analysis log file====

[[Media: EKM_FREQ_COMPLEX_P.LOG]]

====Low frequencies====

<pre>Low frequencies --- -0.0024 -0.0023 -0.0023 51.3860 51.3860 51.3861
Low frequencies --- 186.8196 211.6155 211.6155
</pre>

====Jmol dynamic image====

<jmol><jmolApplet>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_FREQ_COMPLEX_P.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== NBO charge analysis ===

[[File: Ekm_NBO_complex_n.PNG|320px|centre|thumb| Charge distribution on [N(CH3)4]+, as determined by Gaussian NBO analysis]]
[[File: Ekm_NBO_complex_p.PNG|325px|centre|thumb| Charge distribution on [P(CH3)4]+, as determined by Gaussian NBO analysis]]
The traditional description for the [N(CH3)4]+ complex has the formal positive charge assigned to the nitrogen atom. Based on the above findings, this is not consistent with reality. The charge analysis performed using Gaussian found the majority of the positive charge to be held by the hydrogen atoms, while the nitrogen atom holds a small negative charge, and the carbon atoms holding the greatest amount of negative charge.

=== MO Representation ===

==== MO 7====
[[File: Ekm_mo_7.PNG|350px]]
[[File: Ekm_mo_7_LCAO.PNG|300px]]

====MO 10====
[[File: Ekm_mo_10.PNG|350px]]
[[File: Ekm_mo_10_LCAO.PNG|300px]]

====MO 18====
[[File: Ekm_mo_18.PNG|350px]]
[[File: Ekm_mo_18_LCAO.PNG|300px]]

2019-05-18T14:06:14Z

Ekm17:

2nd Year Inorg Comp(ekm17)

2019-05-18T11:06:11Z

Ekm17: /* MO Representation */

== Analysis of BH3 using Gaussian (B3LYP/6-31G(d,p)) ==

=== Summary table ===

[[File:Ekm_bh3_freq_summary.PNG]]

=== 'Item' table ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.000064 0.001800 YES
RMS Displacement 0.000039 0.001200 YES </pre>

=== Frequency analysis log file ===

[[Media: EKM_BH3_FREQ.LOG]]

=== Low frequencies ===

<pre> Low frequencies --- -2.1192 -1.0709 -0.0054 2.3344 10.3048 10.3603
Low frequencies --- 1162.9863 1213.1759 1213.1786
</pre>

=== Jmol dynamic image ===

<jmol><jmolApplet>
<title>Optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== IR Spectrum and Discussion ===

[[File: Ekm_bh3_freq_ir.PNG|left|500px|thumb| IR Spectrum for BH3]]

{| class="wikitable" border="1"
! Mode !! Frequency !! Infrared
|-
| 1 || 1162.99 || 92.5493
|-
| 2 || 1213.18 || 14.0547
|-
| 3 || 1213.18 || 14.0583
|-
| 4 || 2582.31 || 0.0000
|-
| 5 || 2715.48 || 126.3290
|-
| 6 || 2715.49 || 126.3194
|}

The above spectrum shows three distinct peaks, however there are 6 predicted vibrations. The reason for the appearance of only 3 peaks is due to there being 2 pairs of degenerate vibrations. Modes 2 and 3 are both bends, with the same frequency and very similar amplitudes. Similarly, modes 5 and 6 occur almost the same frequency and amplitude. They are both stretches. Finally, mode 4 is not observed on the spectrum because it has an IR intensity of 0.

== Investigating Association Energies using Ammonia-Borane (B3LYP/6-31G(d,p)) ==

=== Summary table for NH3 ===

[[File: Ekm_nh3__freq_summary.PNG]]

=== Summary table for NH3BH3 ===

[[File: Ekm_nh3bh3_freq_summary.PNG]]

=== 'Item' table for NH3 ===

<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>

=== 'Item' table for NH3BH3 ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000123 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000515 0.001800 YES
RMS Displacement 0.000296 0.001200 YES
</pre>

=== NH3 log file ===

[[Media: EKM_NH3_FREQ.LOG]]

=== NH3BH3 log file ===

[[Media: EKM_NH3BH3_FREQ.LOG]]

=== NH3 low frequencies ===

<pre>Low frequencies --- -8.5646 -8.5588 -0.0047 0.0454 0.1784 26.4183
Low frequencies --- 1089.7603 1694.1865 1694.1865</pre>

=== NH3BH3 low frequencies ===

<pre>Low frequencies --- 0.0008 0.0010 0.0011 8.4280 18.7605 41.6531
Low frequencies --- 266.4501 632.1525 638.6866
</pre>

=== NH3 Jmol ===

<jmol><jmolApplet>
<title>Optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== NH3BH3 Jmol ===

<jmol><jmolApplet>
<title>Optimised NH3BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NH3BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Bond strength calculations ===

E(NH3)= -56.55777 au

E(BH3)= -26.61532 au

E(NH3BH3)= -83.22469 au

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = -0.0516 au

-0.05163 au ---> -135.4758 kJ/mol

By comparing the N-B bond enthalpy to both N-H and B-H bond enthalpies, we can see that it is significantly lower. This implies that the dative bond is relatively weak.

== Creating a molecule of NI3 (B3LYP/6-31G(d,p)LANL2DZ) ==

=== NI3 log file ===

[[Media: EKM_NI3_OPTFREQ.LOG]]

=== Summary table ===

[[File: Ekm_NI3_summary.PNG]]

=== 'Item' table ===

<pre> Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000022 0.001800 YES
RMS Displacement 0.000014 0.001200 YES
</pre>

=== Low frequencies ===

<pre>Low frequencies --- -12.5520 -12.5458 -6.0044 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9976 147.3377
</pre>

=== Jmol dynamic image ===

<jmol><jmolApplet>
<title>Optimised NI3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NI3_OPTFREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimised N-I distance is 2.18396

==Ionic Liquids: Designer Solvents==

=== Optimisation and Frequency analysis of [N(CH3)4]+===

==== Summary table ====

[[File: Ekm_summary_complex_n.PNG]]

==== 'Item' Table ====

<pre>Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000973 0.001800 YES
RMS Displacement 0.000260 0.001200 YES
</pre>

==== Frequency analysis log file ====

[[Media: EKM_FREQ_COMPLEX_N.LOG]]

==== Low frequencies ====

<pre>Low frequencies --- 0.0001 0.0008 0.0012 34.4293 34.4293 34.4293
Low frequencies --- 216.3683 315.8252 315.8252
</pre>

==== Jmol dynamic image ====

<jmol><jmolApplet>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_FREQ_COMPLEX_N.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Optimisation and Frequency analysis of [P(CH3)4]+===

====Summary table====

[[File: Ekm_summary_complex_p.PNG]]

===='Item' table====

<pre> Item Value Threshold Converged?
Maximum Force 0.000151 0.000450 YES
RMS Force 0.000034 0.000300 YES
Maximum Displacement 0.000728 0.001800 YES
RMS Displacement 0.000280 0.001200 YES
</pre>

====Frequency analysis log file====

[[Media: EKM_FREQ_COMPLEX_P.LOG]]

====Low frequencies====

<pre>Low frequencies --- -0.0024 -0.0023 -0.0023 51.3860 51.3860 51.3861
Low frequencies --- 186.8196 211.6155 211.6155
</pre>

====Jmol dynamic image====

<jmol><jmolApplet>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_FREQ_COMPLEX_P.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== NBO charge analysis ===

[[File: Ekm_NBO_complex_n.PNG|left|320px|thumb| Charge distribution on [N(CH3)4]+, as determined by Gaussian NBO analysis]]
[[File: Ekm_NBO_complex_p.PNG|right|325px|thumb| Charge distribution on [P(CH3)4]+, as determined by Gaussian NBO analysis]]
The traditional description for the [N(CH3)4]+ complex has the formal positive charge assigned to the nitrogen atom. Based on the above findings, this is not consistent with reality. The charge analysis performed using Gaussian found the majority of the positive charge to be held by the hydrogen atoms, while the nitrogen atom holds a small negative charge, and the carbon atoms holding the greatest amount of negative charge.

=== MO Representation ===

==== MO 7====
[[File: Ekm_mo_7.PNG|350px|left]]

====MO 10====
[[File: Ekm_mo_10.PNG|350px|left]]
[[File: Ekm_mo_10_LCAO.PNG|250px|right]]

====MO 18====
[[File: Ekm_mo_18.PNG|350px|left]]
[[File: Ekm_mo_18_LCAO.PNG|250px|right]]

2nd Year Inorg Comp(ekm17)

2019-05-18T11:05:26Z

Ekm17: /* MO Representation */

== Analysis of BH3 using Gaussian (B3LYP/6-31G(d,p)) ==

=== Summary table ===

[[File:Ekm_bh3_freq_summary.PNG]]

=== 'Item' table ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.000064 0.001800 YES
RMS Displacement 0.000039 0.001200 YES </pre>

=== Frequency analysis log file ===

[[Media: EKM_BH3_FREQ.LOG]]

=== Low frequencies ===

<pre> Low frequencies --- -2.1192 -1.0709 -0.0054 2.3344 10.3048 10.3603
Low frequencies --- 1162.9863 1213.1759 1213.1786
</pre>

=== Jmol dynamic image ===

<jmol><jmolApplet>
<title>Optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== IR Spectrum and Discussion ===

[[File: Ekm_bh3_freq_ir.PNG|left|500px|thumb| IR Spectrum for BH3]]

{| class="wikitable" border="1"
! Mode !! Frequency !! Infrared
|-
| 1 || 1162.99 || 92.5493
|-
| 2 || 1213.18 || 14.0547
|-
| 3 || 1213.18 || 14.0583
|-
| 4 || 2582.31 || 0.0000
|-
| 5 || 2715.48 || 126.3290
|-
| 6 || 2715.49 || 126.3194
|}

The above spectrum shows three distinct peaks, however there are 6 predicted vibrations. The reason for the appearance of only 3 peaks is due to there being 2 pairs of degenerate vibrations. Modes 2 and 3 are both bends, with the same frequency and very similar amplitudes. Similarly, modes 5 and 6 occur almost the same frequency and amplitude. They are both stretches. Finally, mode 4 is not observed on the spectrum because it has an IR intensity of 0.

== Investigating Association Energies using Ammonia-Borane (B3LYP/6-31G(d,p)) ==

=== Summary table for NH3 ===

[[File: Ekm_nh3__freq_summary.PNG]]

=== Summary table for NH3BH3 ===

[[File: Ekm_nh3bh3_freq_summary.PNG]]

=== 'Item' table for NH3 ===

<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>

=== 'Item' table for NH3BH3 ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000123 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000515 0.001800 YES
RMS Displacement 0.000296 0.001200 YES
</pre>

=== NH3 log file ===

[[Media: EKM_NH3_FREQ.LOG]]

=== NH3BH3 log file ===

[[Media: EKM_NH3BH3_FREQ.LOG]]

=== NH3 low frequencies ===

<pre>Low frequencies --- -8.5646 -8.5588 -0.0047 0.0454 0.1784 26.4183
Low frequencies --- 1089.7603 1694.1865 1694.1865</pre>

=== NH3BH3 low frequencies ===

<pre>Low frequencies --- 0.0008 0.0010 0.0011 8.4280 18.7605 41.6531
Low frequencies --- 266.4501 632.1525 638.6866
</pre>

=== NH3 Jmol ===

<jmol><jmolApplet>
<title>Optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== NH3BH3 Jmol ===

<jmol><jmolApplet>
<title>Optimised NH3BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NH3BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Bond strength calculations ===

E(NH3)= -56.55777 au

E(BH3)= -26.61532 au

E(NH3BH3)= -83.22469 au

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = -0.0516 au

-0.05163 au ---> -135.4758 kJ/mol

By comparing the N-B bond enthalpy to both N-H and B-H bond enthalpies, we can see that it is significantly lower. This implies that the dative bond is relatively weak.

== Creating a molecule of NI3 (B3LYP/6-31G(d,p)LANL2DZ) ==

=== NI3 log file ===

[[Media: EKM_NI3_OPTFREQ.LOG]]

=== Summary table ===

[[File: Ekm_NI3_summary.PNG]]

=== 'Item' table ===

<pre> Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000022 0.001800 YES
RMS Displacement 0.000014 0.001200 YES
</pre>

=== Low frequencies ===

<pre>Low frequencies --- -12.5520 -12.5458 -6.0044 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9976 147.3377
</pre>

=== Jmol dynamic image ===

<jmol><jmolApplet>
<title>Optimised NI3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NI3_OPTFREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimised N-I distance is 2.18396

==Ionic Liquids: Designer Solvents==

=== Optimisation and Frequency analysis of [N(CH3)4]+===

==== Summary table ====

[[File: Ekm_summary_complex_n.PNG]]

==== 'Item' Table ====

<pre>Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000973 0.001800 YES
RMS Displacement 0.000260 0.001200 YES
</pre>

==== Frequency analysis log file ====

[[Media: EKM_FREQ_COMPLEX_N.LOG]]

==== Low frequencies ====

<pre>Low frequencies --- 0.0001 0.0008 0.0012 34.4293 34.4293 34.4293
Low frequencies --- 216.3683 315.8252 315.8252
</pre>

==== Jmol dynamic image ====

<jmol><jmolApplet>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_FREQ_COMPLEX_N.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Optimisation and Frequency analysis of [P(CH3)4]+===

====Summary table====

[[File: Ekm_summary_complex_p.PNG]]

===='Item' table====

<pre> Item Value Threshold Converged?
Maximum Force 0.000151 0.000450 YES
RMS Force 0.000034 0.000300 YES
Maximum Displacement 0.000728 0.001800 YES
RMS Displacement 0.000280 0.001200 YES
</pre>

====Frequency analysis log file====

[[Media: EKM_FREQ_COMPLEX_P.LOG]]

====Low frequencies====

<pre>Low frequencies --- -0.0024 -0.0023 -0.0023 51.3860 51.3860 51.3861
Low frequencies --- 186.8196 211.6155 211.6155
</pre>

====Jmol dynamic image====

<jmol><jmolApplet>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_FREQ_COMPLEX_P.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== NBO charge analysis ===

[[File: Ekm_NBO_complex_n.PNG|left|320px|thumb| Charge distribution on [N(CH3)4]+, as determined by Gaussian NBO analysis]]
[[File: Ekm_NBO_complex_p.PNG|right|325px|thumb| Charge distribution on [P(CH3)4]+, as determined by Gaussian NBO analysis]]
The traditional description for the [N(CH3)4]+ complex has the formal positive charge assigned to the nitrogen atom. Based on the above findings, this is not consistent with reality. The charge analysis performed using Gaussian found the majority of the positive charge to be held by the hydrogen atoms, while the nitrogen atom holds a small negative charge, and the carbon atoms holding the greatest amount of negative charge.

=== MO Representation ===

==== MO 7====
[[File: Ekm_mo_7.PNG|350px|left]]

====MO 10====
[[File: Ekm_mo_10.PNG|350px|left]]
[[File: Ekm_mo_10_LCAO.PNG|350px|right]]

====MO 18====
[[File: Ekm_mo_18.PNG|350px|left]]
[[File: Ekm_mo_18_LCAO.PNG|350px|right]]

File:Ekm mo 18 LCAO.PNG

2019-05-18T11:05:22Z

Ekm17:

2nd Year Inorg Comp(ekm17)

2019-05-18T11:00:08Z

Ekm17: /* MO 10 */

== Analysis of BH3 using Gaussian (B3LYP/6-31G(d,p)) ==

=== Summary table ===

[[File:Ekm_bh3_freq_summary.PNG]]

=== 'Item' table ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.000064 0.001800 YES
RMS Displacement 0.000039 0.001200 YES </pre>

=== Frequency analysis log file ===

[[Media: EKM_BH3_FREQ.LOG]]

=== Low frequencies ===

<pre> Low frequencies --- -2.1192 -1.0709 -0.0054 2.3344 10.3048 10.3603
Low frequencies --- 1162.9863 1213.1759 1213.1786
</pre>

=== Jmol dynamic image ===

<jmol><jmolApplet>
<title>Optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== IR Spectrum and Discussion ===

[[File: Ekm_bh3_freq_ir.PNG|left|500px|thumb| IR Spectrum for BH3]]

{| class="wikitable" border="1"
! Mode !! Frequency !! Infrared
|-
| 1 || 1162.99 || 92.5493
|-
| 2 || 1213.18 || 14.0547
|-
| 3 || 1213.18 || 14.0583
|-
| 4 || 2582.31 || 0.0000
|-
| 5 || 2715.48 || 126.3290
|-
| 6 || 2715.49 || 126.3194
|}

The above spectrum shows three distinct peaks, however there are 6 predicted vibrations. The reason for the appearance of only 3 peaks is due to there being 2 pairs of degenerate vibrations. Modes 2 and 3 are both bends, with the same frequency and very similar amplitudes. Similarly, modes 5 and 6 occur almost the same frequency and amplitude. They are both stretches. Finally, mode 4 is not observed on the spectrum because it has an IR intensity of 0.

== Investigating Association Energies using Ammonia-Borane (B3LYP/6-31G(d,p)) ==

=== Summary table for NH3 ===

[[File: Ekm_nh3__freq_summary.PNG]]

=== Summary table for NH3BH3 ===

[[File: Ekm_nh3bh3_freq_summary.PNG]]

=== 'Item' table for NH3 ===

<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>

=== 'Item' table for NH3BH3 ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000123 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000515 0.001800 YES
RMS Displacement 0.000296 0.001200 YES
</pre>

=== NH3 log file ===

[[Media: EKM_NH3_FREQ.LOG]]

=== NH3BH3 log file ===

[[Media: EKM_NH3BH3_FREQ.LOG]]

=== NH3 low frequencies ===

<pre>Low frequencies --- -8.5646 -8.5588 -0.0047 0.0454 0.1784 26.4183
Low frequencies --- 1089.7603 1694.1865 1694.1865</pre>

=== NH3BH3 low frequencies ===

<pre>Low frequencies --- 0.0008 0.0010 0.0011 8.4280 18.7605 41.6531
Low frequencies --- 266.4501 632.1525 638.6866
</pre>

=== NH3 Jmol ===

<jmol><jmolApplet>
<title>Optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== NH3BH3 Jmol ===

<jmol><jmolApplet>
<title>Optimised NH3BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NH3BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Bond strength calculations ===

E(NH3)= -56.55777 au

E(BH3)= -26.61532 au

E(NH3BH3)= -83.22469 au

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = -0.0516 au

-0.05163 au ---> -135.4758 kJ/mol

By comparing the N-B bond enthalpy to both N-H and B-H bond enthalpies, we can see that it is significantly lower. This implies that the dative bond is relatively weak.

== Creating a molecule of NI3 (B3LYP/6-31G(d,p)LANL2DZ) ==

=== NI3 log file ===

[[Media: EKM_NI3_OPTFREQ.LOG]]

=== Summary table ===

[[File: Ekm_NI3_summary.PNG]]

=== 'Item' table ===

<pre> Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000022 0.001800 YES
RMS Displacement 0.000014 0.001200 YES
</pre>

=== Low frequencies ===

<pre>Low frequencies --- -12.5520 -12.5458 -6.0044 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9976 147.3377
</pre>

=== Jmol dynamic image ===

<jmol><jmolApplet>
<title>Optimised NI3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NI3_OPTFREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimised N-I distance is 2.18396

==Ionic Liquids: Designer Solvents==

=== Optimisation and Frequency analysis of [N(CH3)4]+===

==== Summary table ====

[[File: Ekm_summary_complex_n.PNG]]

==== 'Item' Table ====

<pre>Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000973 0.001800 YES
RMS Displacement 0.000260 0.001200 YES
</pre>

==== Frequency analysis log file ====

[[Media: EKM_FREQ_COMPLEX_N.LOG]]

==== Low frequencies ====

<pre>Low frequencies --- 0.0001 0.0008 0.0012 34.4293 34.4293 34.4293
Low frequencies --- 216.3683 315.8252 315.8252
</pre>

==== Jmol dynamic image ====

<jmol><jmolApplet>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_FREQ_COMPLEX_N.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Optimisation and Frequency analysis of [P(CH3)4]+===

====Summary table====

[[File: Ekm_summary_complex_p.PNG]]

===='Item' table====

<pre> Item Value Threshold Converged?
Maximum Force 0.000151 0.000450 YES
RMS Force 0.000034 0.000300 YES
Maximum Displacement 0.000728 0.001800 YES
RMS Displacement 0.000280 0.001200 YES
</pre>

====Frequency analysis log file====

[[Media: EKM_FREQ_COMPLEX_P.LOG]]

====Low frequencies====

<pre>Low frequencies --- -0.0024 -0.0023 -0.0023 51.3860 51.3860 51.3861
Low frequencies --- 186.8196 211.6155 211.6155
</pre>

====Jmol dynamic image====

<jmol><jmolApplet>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_FREQ_COMPLEX_P.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== NBO charge analysis ===

[[File: Ekm_NBO_complex_n.PNG|left|320px|thumb| Charge distribution on [N(CH3)4]+, as determined by Gaussian NBO analysis]]
[[File: Ekm_NBO_complex_p.PNG|right|325px|thumb| Charge distribution on [P(CH3)4]+, as determined by Gaussian NBO analysis]]
The traditional description for the [N(CH3)4]+ complex has the formal positive charge assigned to the nitrogen atom. Based on the above findings, this is not consistent with reality. The charge analysis performed using Gaussian found the majority of the positive charge to be held by the hydrogen atoms, while the nitrogen atom holds a small negative charge, and the carbon atoms holding the greatest amount of negative charge.

=== MO Representation ===

==== MO 7====
[[File: Ekm_mo_7.PNG|350px|left]]

====MO 10====
[[File: Ekm_mo_10.PNG|350px|left]]
[[File: Ekm_mo_10_LCAO.PNG|right]]

====MO 18====
[[File: Ekm_mo_18.PNG|350px|left]]

2019-05-17T12:54:23Z

Ekm17:

2nd Year Inorg Comp(ekm17)

2019-05-17T12:53:55Z

Ekm17: /* MO 10 */

== Analysis of BH3 using Gaussian (B3LYP/6-31G(d,p)) ==

=== Summary table ===

[[File:Ekm_bh3_freq_summary.PNG]]

=== 'Item' table ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.000064 0.001800 YES
RMS Displacement 0.000039 0.001200 YES </pre>

=== Frequency analysis log file ===

[[Media: EKM_BH3_FREQ.LOG]]

=== Low frequencies ===

<pre> Low frequencies --- -2.1192 -1.0709 -0.0054 2.3344 10.3048 10.3603
Low frequencies --- 1162.9863 1213.1759 1213.1786
</pre>

=== Jmol dynamic image ===

<jmol><jmolApplet>
<title>Optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== IR Spectrum and Discussion ===

[[File: Ekm_bh3_freq_ir.PNG|left|500px|thumb| IR Spectrum for BH3]]

{| class="wikitable" border="1"
! Mode !! Frequency !! Infrared
|-
| 1 || 1162.99 || 92.5493
|-
| 2 || 1213.18 || 14.0547
|-
| 3 || 1213.18 || 14.0583
|-
| 4 || 2582.31 || 0.0000
|-
| 5 || 2715.48 || 126.3290
|-
| 6 || 2715.49 || 126.3194
|}

The above spectrum shows three distinct peaks, however there are 6 predicted vibrations. The reason for the appearance of only 3 peaks is due to there being 2 pairs of degenerate vibrations. Modes 2 and 3 are both bends, with the same frequency and very similar amplitudes. Similarly, modes 5 and 6 occur almost the same frequency and amplitude. They are both stretches. Finally, mode 4 is not observed on the spectrum because it has an IR intensity of 0.

== Investigating Association Energies using Ammonia-Borane (B3LYP/6-31G(d,p)) ==

=== Summary table for NH3 ===

[[File: Ekm_nh3__freq_summary.PNG]]

=== Summary table for NH3BH3 ===

[[File: Ekm_nh3bh3_freq_summary.PNG]]

=== 'Item' table for NH3 ===

<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>

=== 'Item' table for NH3BH3 ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000123 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000515 0.001800 YES
RMS Displacement 0.000296 0.001200 YES
</pre>

=== NH3 log file ===

[[Media: EKM_NH3_FREQ.LOG]]

=== NH3BH3 log file ===

[[Media: EKM_NH3BH3_FREQ.LOG]]

=== NH3 low frequencies ===

<pre>Low frequencies --- -8.5646 -8.5588 -0.0047 0.0454 0.1784 26.4183
Low frequencies --- 1089.7603 1694.1865 1694.1865</pre>

=== NH3BH3 low frequencies ===

<pre>Low frequencies --- 0.0008 0.0010 0.0011 8.4280 18.7605 41.6531
Low frequencies --- 266.4501 632.1525 638.6866
</pre>

=== NH3 Jmol ===

<jmol><jmolApplet>
<title>Optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== NH3BH3 Jmol ===

<jmol><jmolApplet>
<title>Optimised NH3BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NH3BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Bond strength calculations ===

E(NH3)= -56.55777 au

E(BH3)= -26.61532 au

E(NH3BH3)= -83.22469 au

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = -0.0516 au

-0.05163 au ---> -135.4758 kJ/mol

By comparing the N-B bond enthalpy to both N-H and B-H bond enthalpies, we can see that it is significantly lower. This implies that the dative bond is relatively weak.

== Creating a molecule of NI3 (B3LYP/6-31G(d,p)LANL2DZ) ==

=== NI3 log file ===

[[Media: EKM_NI3_OPTFREQ.LOG]]

=== Summary table ===

[[File: Ekm_NI3_summary.PNG]]

=== 'Item' table ===

<pre> Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000022 0.001800 YES
RMS Displacement 0.000014 0.001200 YES
</pre>

=== Low frequencies ===

<pre>Low frequencies --- -12.5520 -12.5458 -6.0044 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9976 147.3377
</pre>

=== Jmol dynamic image ===

<jmol><jmolApplet>
<title>Optimised NI3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NI3_OPTFREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimised N-I distance is 2.18396

==Ionic Liquids: Designer Solvents==

=== Optimisation and Frequency analysis of [N(CH3)4]+===

==== Summary table ====

[[File: Ekm_summary_complex_n.PNG]]

==== 'Item' Table ====

<pre>Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000973 0.001800 YES
RMS Displacement 0.000260 0.001200 YES
</pre>

==== Frequency analysis log file ====

[[Media: EKM_FREQ_COMPLEX_N.LOG]]

==== Low frequencies ====

<pre>Low frequencies --- 0.0001 0.0008 0.0012 34.4293 34.4293 34.4293
Low frequencies --- 216.3683 315.8252 315.8252
</pre>

==== Jmol dynamic image ====

<jmol><jmolApplet>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_FREQ_COMPLEX_N.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Optimisation and Frequency analysis of [P(CH3)4]+===

====Summary table====

[[File: Ekm_summary_complex_p.PNG]]

===='Item' table====

<pre> Item Value Threshold Converged?
Maximum Force 0.000151 0.000450 YES
RMS Force 0.000034 0.000300 YES
Maximum Displacement 0.000728 0.001800 YES
RMS Displacement 0.000280 0.001200 YES
</pre>

====Frequency analysis log file====

[[Media: EKM_FREQ_COMPLEX_P.LOG]]

====Low frequencies====

<pre>Low frequencies --- -0.0024 -0.0023 -0.0023 51.3860 51.3860 51.3861
Low frequencies --- 186.8196 211.6155 211.6155
</pre>

====Jmol dynamic image====

<jmol><jmolApplet>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_FREQ_COMPLEX_P.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== NBO charge analysis ===

[[File: Ekm_NBO_complex_n.PNG|left|320px|thumb| Charge distribution on [N(CH3)4]+, as determined by Gaussian NBO analysis]]
[[File: Ekm_NBO_complex_p.PNG|right|325px|thumb| Charge distribution on [P(CH3)4]+, as determined by Gaussian NBO analysis]]
The traditional description for the [N(CH3)4]+ complex has the formal positive charge assigned to the nitrogen atom. Based on the above findings, this is not consistent with reality. The charge analysis performed using Gaussian found the majority of the positive charge to be held by the hydrogen atoms, while the nitrogen atom holds a small negative charge, and the carbon atoms holding the greatest amount of negative charge.

=== MO Representation ===

==== MO 7====

[[File: Ekm_mo_7.PNG|400px]]

====MO 10====

[[File: Ekm_mo_10.PNG|400px]]

====MO 18====

File:Ekm mo 10.PNG

2019-05-17T12:53:41Z

Ekm17:

2nd Year Inorg Comp(ekm17)

2019-05-17T12:53:13Z

Ekm17: /* MO 7 */

== Analysis of BH3 using Gaussian (B3LYP/6-31G(d,p)) ==

=== Summary table ===

[[File:Ekm_bh3_freq_summary.PNG]]

=== 'Item' table ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.000064 0.001800 YES
RMS Displacement 0.000039 0.001200 YES </pre>

=== Frequency analysis log file ===

[[Media: EKM_BH3_FREQ.LOG]]

=== Low frequencies ===

<pre> Low frequencies --- -2.1192 -1.0709 -0.0054 2.3344 10.3048 10.3603
Low frequencies --- 1162.9863 1213.1759 1213.1786
</pre>

=== Jmol dynamic image ===

<jmol><jmolApplet>
<title>Optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== IR Spectrum and Discussion ===

[[File: Ekm_bh3_freq_ir.PNG|left|500px|thumb| IR Spectrum for BH3]]

{| class="wikitable" border="1"
! Mode !! Frequency !! Infrared
|-
| 1 || 1162.99 || 92.5493
|-
| 2 || 1213.18 || 14.0547
|-
| 3 || 1213.18 || 14.0583
|-
| 4 || 2582.31 || 0.0000
|-
| 5 || 2715.48 || 126.3290
|-
| 6 || 2715.49 || 126.3194
|}

The above spectrum shows three distinct peaks, however there are 6 predicted vibrations. The reason for the appearance of only 3 peaks is due to there being 2 pairs of degenerate vibrations. Modes 2 and 3 are both bends, with the same frequency and very similar amplitudes. Similarly, modes 5 and 6 occur almost the same frequency and amplitude. They are both stretches. Finally, mode 4 is not observed on the spectrum because it has an IR intensity of 0.

== Investigating Association Energies using Ammonia-Borane (B3LYP/6-31G(d,p)) ==

=== Summary table for NH3 ===

[[File: Ekm_nh3__freq_summary.PNG]]

=== Summary table for NH3BH3 ===

[[File: Ekm_nh3bh3_freq_summary.PNG]]

=== 'Item' table for NH3 ===

<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>

=== 'Item' table for NH3BH3 ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000123 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000515 0.001800 YES
RMS Displacement 0.000296 0.001200 YES
</pre>

=== NH3 log file ===

[[Media: EKM_NH3_FREQ.LOG]]

=== NH3BH3 log file ===

[[Media: EKM_NH3BH3_FREQ.LOG]]

=== NH3 low frequencies ===

<pre>Low frequencies --- -8.5646 -8.5588 -0.0047 0.0454 0.1784 26.4183
Low frequencies --- 1089.7603 1694.1865 1694.1865</pre>

=== NH3BH3 low frequencies ===

<pre>Low frequencies --- 0.0008 0.0010 0.0011 8.4280 18.7605 41.6531
Low frequencies --- 266.4501 632.1525 638.6866
</pre>

=== NH3 Jmol ===

<jmol><jmolApplet>
<title>Optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== NH3BH3 Jmol ===

<jmol><jmolApplet>
<title>Optimised NH3BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NH3BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Bond strength calculations ===

E(NH3)= -56.55777 au

E(BH3)= -26.61532 au

E(NH3BH3)= -83.22469 au

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = -0.0516 au

-0.05163 au ---> -135.4758 kJ/mol

By comparing the N-B bond enthalpy to both N-H and B-H bond enthalpies, we can see that it is significantly lower. This implies that the dative bond is relatively weak.

== Creating a molecule of NI3 (B3LYP/6-31G(d,p)LANL2DZ) ==

=== NI3 log file ===

[[Media: EKM_NI3_OPTFREQ.LOG]]

=== Summary table ===

[[File: Ekm_NI3_summary.PNG]]

=== 'Item' table ===

<pre> Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000022 0.001800 YES
RMS Displacement 0.000014 0.001200 YES
</pre>

=== Low frequencies ===

<pre>Low frequencies --- -12.5520 -12.5458 -6.0044 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9976 147.3377
</pre>

=== Jmol dynamic image ===

<jmol><jmolApplet>
<title>Optimised NI3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NI3_OPTFREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimised N-I distance is 2.18396

==Ionic Liquids: Designer Solvents==

=== Optimisation and Frequency analysis of [N(CH3)4]+===

==== Summary table ====

[[File: Ekm_summary_complex_n.PNG]]

==== 'Item' Table ====

<pre>Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000973 0.001800 YES
RMS Displacement 0.000260 0.001200 YES
</pre>

==== Frequency analysis log file ====

[[Media: EKM_FREQ_COMPLEX_N.LOG]]

==== Low frequencies ====

<pre>Low frequencies --- 0.0001 0.0008 0.0012 34.4293 34.4293 34.4293
Low frequencies --- 216.3683 315.8252 315.8252
</pre>

==== Jmol dynamic image ====

<jmol><jmolApplet>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_FREQ_COMPLEX_N.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Optimisation and Frequency analysis of [P(CH3)4]+===

====Summary table====

[[File: Ekm_summary_complex_p.PNG]]

===='Item' table====

<pre> Item Value Threshold Converged?
Maximum Force 0.000151 0.000450 YES
RMS Force 0.000034 0.000300 YES
Maximum Displacement 0.000728 0.001800 YES
RMS Displacement 0.000280 0.001200 YES
</pre>

====Frequency analysis log file====

[[Media: EKM_FREQ_COMPLEX_P.LOG]]

====Low frequencies====

<pre>Low frequencies --- -0.0024 -0.0023 -0.0023 51.3860 51.3860 51.3861
Low frequencies --- 186.8196 211.6155 211.6155
</pre>

====Jmol dynamic image====

<jmol><jmolApplet>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_FREQ_COMPLEX_P.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== NBO charge analysis ===

[[File: Ekm_NBO_complex_n.PNG|left|320px|thumb| Charge distribution on [N(CH3)4]+, as determined by Gaussian NBO analysis]]
[[File: Ekm_NBO_complex_p.PNG|right|325px|thumb| Charge distribution on [P(CH3)4]+, as determined by Gaussian NBO analysis]]
The traditional description for the [N(CH3)4]+ complex has the formal positive charge assigned to the nitrogen atom. Based on the above findings, this is not consistent with reality. The charge analysis performed using Gaussian found the majority of the positive charge to be held by the hydrogen atoms, while the nitrogen atom holds a small negative charge, and the carbon atoms holding the greatest amount of negative charge.

=== MO Representation ===

==== MO 7====

[[File: Ekm_mo_7.PNG|400px]]

====MO 10====

====MO 18====

2019-05-16T15:39:44Z

Ekm17: /* NBO charge analysis */

== Analysis of BH3 using Gaussian (B3LYP/6-31G(d,p)) ==

=== Summary table ===

[[File:Ekm_bh3_freq_summary.PNG]]

=== 'Item' table ===

<pre>
Item Value Threshold Converged?
Maximum Force 0.000012 0.000450 YES
RMS Force 0.000008 0.000300 YES
Maximum Displacement 0.000064 0.001800 YES
RMS Displacement 0.000039 0.001200 YES </pre>

=== Frequency analysis log file ===

[[Media: EKM_BH3_FREQ.LOG]]

=== Low frequencies ===

<pre> Low frequencies --- -2.1192 -1.0709 -0.0054 2.3344 10.3048 10.3603
Low frequencies --- 1162.9863 1213.1759 1213.1786
</pre>

=== Jmol dynamic image ===

<jmol><jmolApplet>
<title>Optimised BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== IR Spectrum and Discussion ===

[[File: Ekm_bh3_freq_ir.PNG|left|500px|thumb| IR Spectrum for BH3]]

{| class="wikitable" border="1"
! Mode !! Frequency !! Infrared
|-
| 1 || 1162.99 || 92.5493
|-
| 2 || 1213.18 || 14.0547
|-
| 3 || 1213.18 || 14.0583
|-
| 4 || 2582.31 || 0.0000
|-
| 5 || 2715.48 || 126.3290
|-
| 6 || 2715.49 || 126.3194
|}

The above spectrum shows three distinct peaks, however there are 6 predicted vibrations. The reason for the appearance of only 3 peaks is due to there being 2 pairs of degenerate vibrations. Modes 2 and 3 are both bends, with the same frequency and very similar amplitudes. Similarly, modes 5 and 6 occur almost the same frequency and amplitude. They are both stretches. Finally, mode 4 is not observed on the spectrum because it has an IR intensity of 0.

== Investigating Association Energies using Ammonia-Borane (B3LYP/6-31G(d,p)) ==

=== Summary table for NH3 ===

[[File: Ekm_nh3__freq_summary.PNG]]

=== Summary table for NH3BH3 ===

[[File: Ekm_nh3bh3_freq_summary.PNG]]

=== 'Item' table for NH3 ===

<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>

=== 'Item' table for NH3BH3 ===
<pre>
Item Value Threshold Converged?
Maximum Force 0.000123 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.000515 0.001800 YES
RMS Displacement 0.000296 0.001200 YES
</pre>

=== NH3 log file ===

[[Media: EKM_NH3_FREQ.LOG]]

=== NH3BH3 log file ===

[[Media: EKM_NH3BH3_FREQ.LOG]]

=== NH3 low frequencies ===

<pre>Low frequencies --- -8.5646 -8.5588 -0.0047 0.0454 0.1784 26.4183
Low frequencies --- 1089.7603 1694.1865 1694.1865</pre>

=== NH3BH3 low frequencies ===

<pre>Low frequencies --- 0.0008 0.0010 0.0011 8.4280 18.7605 41.6531
Low frequencies --- 266.4501 632.1525 638.6866
</pre>

=== NH3 Jmol ===

<jmol><jmolApplet>
<title>Optimised NH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== NH3BH3 Jmol ===

<jmol><jmolApplet>
<title>Optimised NH3BH3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NH3BH3_FREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Bond strength calculations ===

E(NH3)= -56.55777 au

E(BH3)= -26.61532 au

E(NH3BH3)= -83.22469 au

ΔE=E(NH3BH3)-[E(NH3)+E(BH3)] = -0.0516 au

-0.05163 au ---> -135.4758 kJ/mol

[[User:Ekm17|Ekm17]] ([[User talk:Ekm17|talk]]) 15:39, 16 May 2019 (BST)From this data we can be confident that the association energy of ammonia borane is relatively high and therefore the N-B dative bond is strong.[[User:Ekm17|Ekm17]] ([[User talk:Ekm17|talk]]) 15:39, 16 May 2019 (BST)

== Creating a molecule of NI3 (B3LYP/6-31G(d,p)LANL2DZ) ==

=== NI3 log file ===

[[Media: EKM_NI3_OPTFREQ.LOG]]

=== Summary table ===

[[File: Ekm_NI3_summary.PNG]]

=== 'Item' table ===

<pre> Item Value Threshold Converged?
Maximum Force 0.000002 0.000450 YES
RMS Force 0.000002 0.000300 YES
Maximum Displacement 0.000022 0.001800 YES
RMS Displacement 0.000014 0.001200 YES
</pre>

=== Low frequencies ===

<pre>Low frequencies --- -12.5520 -12.5458 -6.0044 -0.0040 0.0191 0.0664
Low frequencies --- 100.9969 100.9976 147.3377
</pre>

=== Jmol dynamic image ===

<jmol><jmolApplet>
<title>Optimised NI3 molecule</title>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_NI3_OPTFREQ.LOG</uploadedFileContents>
</jmolApplet></jmol>
The optimised N-I distance is 2.18396

==Ionic Liquids: Designer Solvents==

=== Optimisation and Frequency analysis of [N(CH3)4]+===

==== Summary table ====

[[File: Ekm_summary_complex_n.PNG]]

==== 'Item' Table ====

<pre>Item Value Threshold Converged?
Maximum Force 0.000019 0.000450 YES
RMS Force 0.000004 0.000300 YES
Maximum Displacement 0.000973 0.001800 YES
RMS Displacement 0.000260 0.001200 YES
</pre>

==== Frequency analysis log file ====

[[Media: EKM_FREQ_COMPLEX_N.LOG]]

==== Low frequencies ====

<pre>Low frequencies --- 0.0001 0.0008 0.0012 34.4293 34.4293 34.4293
Low frequencies --- 216.3683 315.8252 315.8252
</pre>

==== Jmol dynamic image ====

<jmol><jmolApplet>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_FREQ_COMPLEX_N.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== Optimisation and Frequency analysis of [P(CH3)4]+===

====Summary table====

[[File: Ekm_summary_complex_p.PNG]]

===='Item' table====

<pre> Item Value Threshold Converged?
Maximum Force 0.000151 0.000450 YES
RMS Force 0.000034 0.000300 YES
Maximum Displacement 0.000728 0.001800 YES
RMS Displacement 0.000280 0.001200 YES
</pre>

====Frequency analysis log file====

[[Media: EKM_FREQ_COMPLEX_P.LOG]]

====Low frequencies====

<pre>Low frequencies --- -0.0024 -0.0023 -0.0023 51.3860 51.3860 51.3861
Low frequencies --- 186.8196 211.6155 211.6155
</pre>

====Jmol dynamic image====

<jmol><jmolApplet>
<color>black</color>
<size>200</size>
<uploadedFileContents>EKM_FREQ_COMPLEX_P.LOG</uploadedFileContents>
</jmolApplet></jmol>

=== NBO charge analysis ===

[[File: Ekm_NBO_complex_n.PNG|left|320px|thumb| Charge distribution on [N(CH3)4]+, as determined by Gaussian NBO analysis]]
[[File: Ekm_NBO_complex_p.PNG|right|325px|thumb| Charge distribution on [P(CH3)4]+, as determined by Gaussian NBO analysis]]
The traditional description for the [N(CH3)4]+ complex has the formal positive charge assigned to the nitrogen atom. Based on the above findings, this is not consistent with reality. The charge analysis performed using Gaussian found the majority of the positive charge to be held by the hydrogen atoms, while the nitrogen atom holds a small negative charge, and the carbon atoms holding the greatest amount of negative charge.