Imperial College London

BL.IMPERIAL

1,478 Works

ClMe3 Wiberg

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3240 Cite

SF6 NBOs

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3284 Cite

P Tosyl Reactant 1 gdp (opt freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2897 Cite

ENE TS1 eeZ 2 (opt ts freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2905 Cite

(E) Methyl Reactant 2 (freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3000 Cite

Henry Rzepa's blog

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2870 Cite

diol 14-R conf 2 H-bond G=-1764.745771

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2693 Cite

Diol 14-S conf 1 + H-bond H=-1765.28849240 G=-1764.754988

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2696 Cite

Ethyl 5-methyl-2-(2-methylallyl)hex-4-enoate

Karim Bahou
Results published via Imperial College London
Ethyl 5-methyl-2-(2-methylallyl)hex-4-enoate
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2710 Cite

Mpublish using JCSMP-DX IR spectra

Henry Rzepa
Results published via Imperial College London
IR spectrum of fluoroacetone
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/3005 Cite

(E)H TS 3 (freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2951 Cite

(Z)Bromine Reactants 1 (freq) fail

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2954 Cite

(Z)Bromine Reactants 2 (freq) fail

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2955 Cite

(Z)Bromine TS 1 (freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2956 Cite

Fluorine Tosyl TS 1 (G(d,p) opt ts freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2825 Cite

σ or π? The ambident nucleophilic reactivity of imines: crystallographic and computational reality checks.

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2969 Cite

σ or π nucleophilic reactivity of imines? A mechanistic twist emerges.

Henry Rzepa
Results published via Imperial College London
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2970 Cite

(Z)Chlorine TS 1 (freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2961 Cite

Cl tosyl isoTS 6 (opt ts freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2751 Cite

Xiii TS2 (freq temp)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2834 Cite

dyotropic protonated O, ion pair IRC

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2995 Cite

Strychnine, Leuchs

Henry Rzepa
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2915 Cite

isoP Tosyl Reactant 2 gdp (opt freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2911 Cite

P Tosyl isoTS 1 gdp (opt ts freq)

Bethan Coulson
Results published via Imperial College London
Gaussian Calculation
No citations were reported. No usage information was reported.
https://doi.org/10.14469/hpc/2912 Cite

VSEPR Theory: Octet-busting or not with trimethyl chlorine, ClMe3.

Henry Rzepa
Results published via Imperial College London
A few years back, I took a look at the valence-shell electron pair repulsion approach to the geometry of chlorine trifluoride, ClF3 using so-called ELF basins to locate centroids for both the covalent F-Cl bond electrons and the chlorine lone-pair electrons. Whereas the original VSEPR theory talks about five "electron pairs" totalling an octet-busting ten electrons surrounding chlorine, the electron density-based ELF approach located only ~6.8e surrounding the central chlorine and no "octet-busting". The remaining...
2 citations
No usage information was reported.
https://doi.org/10.14469/hpc/3252 Cite

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