Swern, initial reactant prior to proton abstraction by NMe3 in the presence of Cl(-) (next to S), Def2-QZVPP, G = -1459.034212

DOI: 10.14469/hpc/13368 Metadata

Created: 2023-10-18 18:23

Last modified: 2023-11-10 06:35

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-2-8-7-2-7.gjf 2KB chemical/x-gaussian-input Gaussian input file
exo-react-NMe3.HCla-2-8-7-2-7.log 1MB chemical/x-gaussian-log Gaussian log file
exo-ts1-NMe3-HCla.fchk 104MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 5KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 176MB chemical/x-rawbinaryarray Raw Binary Array File

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
Gibbs_Energy -1459.034212
inchi InChI=1S/C12H23ClNOS/c1-14(2)8-17-18-9-16-12(21-14)20-13-19-11(15-16)10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12+/m1/s1
inchi InChI=1S/C9H13OS.C3H9N.Cl/c1-11(2)10-8-9-6-4-3-5-7-9;1-4(2)3;/h3-7H,8H2,1-2H3;1-3H3;
inchikey FTRQTMWZCKGXKW-NEPJUHHUSA-N
inchikey JZYQCDDIZRXCAG-UHFFFAOYSA-N

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