Rappe Rearrangement. Bicyclooxirane formation, Sn2, cis, TS3, Def2-SVPP, G = -2880.015999, DG = 23.9

DOI: 10.14469/hpc/10873 Metadata

Created: 2022-08-16 12:21

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
Rappe3.gjf 988 chemical/x-gaussian-input Gaussian input file
Rappe3.log 321KB chemical/x-gaussian-log Gaussian log file
Rappe3.fchk 855KB 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 -2880.015999
inchi InChI=1S/C4H6O2.Br/c1-3-2-4(3,5)6;/h2-3,5H,1H3;/t3-,4-;/m1./s1
inchi InChI=1S/C4H6BrO2/c1-2-3(5)4(2,6)7/h2-3,6H,1H3/t2-,3+,4+/m1/s1
inchi InChI=1S/C4H6O2.Br/c1-3-2-4(3,5)6;/h2-3,5H,1H3;/t3-,4-;/m1./s1
inchikey KONDBXHPEZASDZ-UZBSEBFBSA-N
inchikey DRQLWZQTXDGOIW-VKKIDBQXSA-N

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