Rappe, TS1, cyclopropyl ring closure, cis Na.4H2O, Def2-TZVPP, G = -5847.181856 DG = 14.5

DOI: 10.14469/hpc/11030 Metadata

Created: 2022-08-24 20:34

Last modified: 2022-09-19 10:54

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Rappe4 2-2-3-6-2-7-6.gjf 1KB chemical/x-gaussian-input Gaussian input file
Rappe4 2-2-3-6-2-7-6.log 778KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 14MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 3KB 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 -5847.181856
inchi InChI=1S/C4H5BrO.Br.Na.4H2O/c1-2-4(6)3-5;;;;;;/h2-3H,1H3;;;4*1H2
inchikey QXEHIMOZLRQERQ-UHFFFAOYSA-N

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