Rappe, TS1, cyclopropyl ring closure, trans, Na.3H2O Def2-TZVPP, G = -5770.731620, DG = 22.4, DDG = 7.4

DOI: 10.14469/hpc/11012 Metadata

Created: 2022-08-24 05:30

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
Rappe4 2-2-4-3.gjf 1KB chemical/x-gaussian-input Gaussian input file
Rappe4 2-2-4-3.log 2MB chemical/x-gaussian-log Gaussian log file
Rappe4.fchk 11MB 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 -5770.731620
inchi InChI=1S/C4H5BrO.Br.Na.3H2O/c1-2-4(6)3-5;;;;;/h2-3H,1H3;;;3*1H2
inchikey OQJDNNFIABMJMX-UHFFFAOYSA-N

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