IRC pathways for SN2 reactions
DOI: 10.14469/hpc/7900 Metadata
Created: 2021-02-22 10:30
Last modified: 2021-03-03 11:00
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations.
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| SN2.gif | 1MB | image/gif | IRC Animation for Br(-) + EtCl |
| SN2.mov | 1MB | video/quicktime | IRC Animation for Br(-) + EtCl |
| SN2.m4v | 292KB | video/mp4 | IRC Animation for Br(-) + EtCl |
| IRC_ener.svg | 81KB | image/svg+xml | Energy plot for Br(-) + EtCl |
| IRC_rms_gnorm.svg | 86KB | image/svg+xml | Gradient norm plot for Br(-) + EtCl |
| Walden.m4v | 677KB | video/mp4 | IRC Animation for Br(-) + PhChMeHCl |
| Walden.mov | 2MB | video/quicktime | IRC Animation for Br(-) + PhChMeHCl |
| Walden.gif | 2MB | image/gif | IRC Animation for Br(-) + PhChMeHCl |
| Walden_ener.svg | 93KB | image/svg+xml | Energy plot for Br(-) + PhChMeHCl |
| Walden_rms_gnorm.svg | 103KB | image/svg+xml | Gradient norm plot for Br(-) + PhChMeHCl |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/7902 | Cl(-) + CHMeBr = ClCHMe + Br(-) gas phase |
| 10.14469/hpc/7903 | Cl(-) + CHMeBr = ClCHMe + Br(-) gas phase IRC |
| 10.14469/hpc/7904 | Cl(-) + CHMeBr = ClCHMe + Br(-) Methanol IRC |
| 10.14469/hpc/7901 | Cl(-) + CHMeBr = ClCHMe + Br(-) Methanol |
| 10.14469/hpc/7910 | Phenylethylbromide + Chloride, Walden inversion, G = -3344.674585 |
| 10.14469/hpc/7922 | Phenylethylbromide + Chloride, Walden inversion, G = -3344.674585, IRC |
| 10.14469/hpc/7952 | ClCH2Me, original method and basis set |
| 10.14469/hpc/7953 | BrCH2Me, original method and basis |
| 10.14469/hpc/7913 | (R)-phenylethylchloride, optrot +149 |
| 10.14469/hpc/7912 | (S)-phenylethylbromide optrot -151 |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1039/JR9640001244 | Reaction Kinetics and the Walden Inversion. Part IX1 The Rotations of Optically Pure 1-Phenylethyl Chloride and Bromide |