Swern, initial TS for proton abstraction by NMe3 + Cl(-), Def2-TZVPP/CPCM (G = -1458.953030/-1,458.957978, for pericyclic TS, reactant = -1458.965242) G = -1458.941651 DG = 14.8, DDG = +7.1/10.2 kcal/mol
DOI: 10.14469/hpc/13084 Metadata
Created: 2023-08-20 08:00
Last modified: 2023-10-16 14:09
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| exo-react-NMe3.HCla-2-8-8.gjf | 2KB | chemical/x-gaussian-input | Gaussian input file |
| exo-react-NMe3.HCla-2-8-8.log | 323KB | chemical/x-gaussian-log | Gaussian log file |
| exo-ts1-NMe3-HCla.fchk | 28MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 5KB | chemical/x-cml | Optimised geometry |
| rawbinaryarray.baf | 47MB | chemical/x-rawbinaryarray | Raw Binary Array File |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13106 | Mechanism of the Swern oxidation: Associated transition states for K1-k4 vs K0 vs Kinv (Scheme 1) |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/12396 | Swern, TS in the presence of Cl(-)NHMe3(+), Def2-TZVPP, G = -1458.953030 |
| References | 10.14469/hpc/13088 | Higher energy TS isomer differing in Cl(-) position |
| References | 10.14469/hpc/13090 | Reactant as separate components, G = -1,458.957978 |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1458.941651 |
| inchi | InChI=1S/C9H12OS.C3H10N.Cl/c1-11(2)10-8-9-6-4-3-5-7-9;1-4(2)3;/h3-7H,1,8H2,2H3;4H,1-3H3; |
| inchikey | XLNYLBHHVGEVPM-UHFFFAOYSA-N |