Rappe, GS, cyclopropyl ring closure, cis Na.4H2O Def2-TZVPP G = -5847.205005

DOI: 10.14469/hpc/11022 Metadata

Created: 2022-08-24 15:46

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 2-2-3-6-2-7-6.gjf 1KB chemical/x-gaussian-input Gaussian input file
Rappe4 2-2-3-6-2-7-6.log 2MB 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 -5847.205005
inchi InChI=1S/C4H5Br2O.Na.4H2O/c1-3(6)4(7)2-5;;;;;/h2-3H,1H3;;4*1H2/t3-;;;;;/m1...../s1
inchi InChI=1S/C4H13Br2O5.Na/c1-3(6)4(2-5)11(12-7)15-9-13-8-14-10-16-11;/h2-3,7-9H,1H3;/q+1;-1/b4-2-;/t3-;/m1./s1
inchi InChI=1S/C4H5Br2O.Na.4H2O/c1-3(6)4(7)2-5;;;;;/h2-3H,1H3;;4*1H2/t3-;;;;;/m1...../s1
inchikey OYGJPEMQLMGMNC-FHUXFAKUSA-N
inchikey OAHUYNARQMPUFZ-WUPBIDMLSA-N

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