Rappe, TS1, cyclopropyl ring closure, trans, Ph, Def2-TZVPP, G = -5570.848659

DOI: 10.14469/hpc/11087 Metadata

Created: 2022-08-28 17:45

Last modified: 2022-09-19 10:56

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Rappe6-Ph-trans-3-3-2-6.gjf 1KB chemical/x-gaussian-input Gaussian input file
Rappe6-Ph-trans-3-3-2-6.log 1MB chemical/x-gaussian-log Gaussian log file
Rappe4.fchk 10MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11036 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. TS1 pathway forming cyclopropanone.

Subject Keywords

KeywordValue
Gibbs_Energy -5570.848659
inchi InChI=1S/C9H7BrO.Br/c10-7-9(11)6-8-4-2-1-3-5-8;/h1-7H;
inchi InChI=1S/C9H7Br2O/c10-6-8(12)9(13-11)7-4-2-1-3-5-7/h1-6H
inchi InChI=1S/C9H7BrO.Br/c10-7-9(11)6-8-4-2-1-3-5-8;/h1-7H;
inchikey OPMIJYWZPKGZDK-UHFFFAOYSA-N
inchikey WHJHANVNXYKDPL-UHFFFAOYSA-N

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