Rappe, GS, cyclopropyl ring closure, cis Na.3H2O Def2-TZVPP G = -5770.767341

DOI: 10.14469/hpc/10987 Metadata

Created: 2022-08-22 21:08

Last modified: 2022-08-31 15:07

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Rappe4 2-2-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
Rappe4 2-2-2.log 1MB 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 -5770.767341
inchi InChI=1S/C4H5Br2O.Na.3H2O/c1-3(6)4(7)2-5;;;;/h2-3H,1H3;;3*1H2/t3-;;;;/m1..../s1
inchi InChI=1S/C4H11Br2O4.Na/c1-3(6)4(2-5)10(11-7,12-8)13-9;/h2-3,7-9H,1H3;/b4-2-;/t3-;/m1./s1
inchi InChI=1S/C4H5Br2O.Na.3H2O/c1-3(6)4(7)2-5;;;;/h2-3H,1H3;;3*1H2/t3-;;;;/m1..../s1
inchikey DLBRBGLKVHIDLL-FHUXFAKUSA-N
inchikey CMGNKZUJVIEJLA-ATESMDQDSA-N

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