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

Filename	Size	Type	Description
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

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
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