Rappe Rearrangement. TS6, trans, alt position for carbonyl, Def2-TZVPP, G = -5456.522184 DG = 15.0

DOI: 10.14469/hpc/11191 Metadata

Created: 2022-09-21 20:07

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-9-3-3-10.gjf 1KB chemical/x-gaussian-input Gaussian input file
Rappe-new-9-3-3-10.log 871KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 7MB 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 -5456.522184
inchi InChI=1S/C6H7BrO.Br/c1-2-3-4-6(8)5-7;/h2-5H,1H3;
inchikey ZXWKBMRIYIWFBP-UHFFFAOYSA-N

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