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

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
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

DOIDescription
10.14469/hpc/13151 Pre-mechanism for the Swern Oxidation: formation of chlorosulfonium chloride.

Subject Keywords

KeywordValue
inchi InChI=1S/C2Cl2O2.C2H6OS/c3-1(5)2(4)6;1-4(2)3/h;1-2H3
inchikey BDGDWWGTAFXEEW-UHFFFAOYSA-N

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