Swern, initial proton abstraction by NMe3 in the presence of Cl(-), TS, Def2-TZVPP, G = -1458.941651 DG = +7.1 kcal/mol, IRC

DOI: 10.14469/hpc/13086 Metadata

Created: 2023-08-20 13:02

Last modified: 2023-08-22 09:46

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
exo-react-NMe3.HCla-2-8-7.gjf 2KB chemical/x-gaussian-input Gaussian input file
exo-react-NMe3.HCla-2-8-7.log 14MB 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 48MB chemical/x-rawbinaryarray Raw Binary Array File
Initial-PT-NMe3_tot_ener..svg 126KB image/svg+xml IRC energy profile
Initial-PT-NMe3_tot_ener.gif 6MB image/gif IRC animation

Member of collection / collaboration

DOIDescription
10.14469/hpc/13106 Mechanism of the Swern oxidation: Associated transition states for K1-k4 vs K0 vs Kinv (Scheme 1)

Subject Keywords

KeywordValue
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

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