DMSO + oxalyl chloride, TS1 for addn/elim of sulfoxide, Def2-TZVPP, G = -1700.487258 I ==> s-cis oxalyl rotamer, G = -1700.483214, IRC
DOI: 10.14469/hpc/13164 Metadata
Created: 2023-08-27 07:27
Last modified: 2023-09-05 08:34
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 (C01) calculation
Files
| Filename | Size | Type | Description |
|---|---|---|---|
| swern9-2.gjf | 1KB | chemical/x-gaussian-input | Gaussian input file |
| swern9-2.log | 1MB | chemical/x-gaussian-log | Gaussian log file |
| swern9-2.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 |
|---|---|
| inchi | InChI=1S/C2Cl2O2.C2H6OS/c3-1(5)2(4)6;1-4(2)3/h;1-2H3 |
| inchikey | BDGDWWGTAFXEEW-UHFFFAOYSA-N |