Rappe Rearrangement. Bicyclooxirane, intermediate between TS3 and TS4, Def2-TZVPP, G = -2880.746675, 3.2 kcal higher than reactant.

DOI: 10.14469/hpc/11179 Metadata

Created: 2022-09-20 15:07

Last modified: 2025-03-27 14:17

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-40.gjf 966 chemical/x-gaussian-input Gaussian input file
checkpoint-40.log 463KB chemical/x-gaussian-log Gaussian log file
checkpoint-40.fchk 4MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11044 The 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. TS3 and TS4 pathways

Subject Keywords

KeywordValue
Gibbs_Energy -2880.746675
inchi InChI=1S/C4H6O2.Br/c1-2-3-4(2,5)6-3;/h2-3,5H,1H3;/t2-,3+,4-;/m0./s1
inchi InChI=1S/C4H6BrO2/c1-2-3-4(2,6-3)7-8-5/h2-3H,1H3/t2-,3+,4+/m0/s1
inchi InChI=1S/C4H6O2.Br/c1-2-3-4(2,5)6-3;/h2-3,5H,1H3;/t2-,3+,4-;/m0./s1
inchikey VCIZZTXBXMQMFQ-PZGQECOJSA-N
inchikey OAKWEFMNJHZPCR-RROVWVHZSA-N

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