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

Filename	Size	Type	Description
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

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

Subject Keywords

Keyword	Value
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