Rappe Rearrangement.. TS6, cis, Def2-SVPP, G = -5455.516108, DDG = 7.7

DOI: 10.14469/hpc/11078 Metadata

Created: 2022-08-28 07:03

Last modified: 2025-03-27 14:04

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Rappe-new-9-3.gjf 1KB chemical/x-gaussian-input Gaussian input file
Rappe-new-9-3.log 453KB chemical/x-gaussian-log Gaussian log file
Rappe4.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11181 Rappe Rearrangement. The origin of cis-stereoselectivity in the conversion of 2,3-dibromo-2-methyl-cyclopropan-1-one to (Z)-but-2-enoic acid. TS6/7 homologue.

Subject Keywords

KeywordValue
Gibbs_Energy -5455.516108
inchi InChI=1S/C6H7BrO.Br/c1-2-6(8)4-3-5-7;/h2-5H,1H3;
inchikey XJGIXKRSIPQUBR-UHFFFAOYSA-N

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