DMSO + oxalyl chloride, TS3 for CO2/CO elimination , S-inv, G = -1699.572121 ==> Product (ax/ax) G = -1700.562974
DOI: 10.14469/hpc/13150 Metadata
Created: 2023-08-25 06:37
Last modified: 2023-09-05 07:08
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| swern-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| swern-2.log | 2MB | chemical/x-gaussian-log | Gaussian log file |
| swern.fchk | 7MB | chemical/x-gaussian-checkpoint | Formatted checkpoint file |
| opt.cml | 2KB | chemical/x-cml | Optimised geometry |
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/13151 | Pre-mechanism for the Swern Oxidation: formation of chlorosulfonium chloride. |
Subject Keywords
| Keyword | Value |
|---|---|
| Gibbs_Energy | -1700.562974 |
| inchi | InChI=1S/C2H6Cl2S.CO2.CO/c1-5(2,3)4;2-1-3;1-2/h1-2H3;; |
| inchi | InChI=1S/C4H7Cl2O3S/c5-10-2-11-3(8)6-12-4(10)13-9-1-7/h4,6H,2H2/t4-/m1/s1 |
| inchi | InChI=1S/C2H6Cl2S.CO2.CO/c1-5(2,3)4;2-1-3;1-2/h1-2H3;; |
| inchikey | BEKCXIYANWUKGL-SCSAIBSYSA-N |
| inchikey | YWRJDKDDPGNJQB-UHFFFAOYSA-N |