Rappe, TS1, cyclopropyl ring closure, cis Na.4H2O Def2-SVPP, TS for rejoining Br, G = -5845.760427 IRC

DOI: 10.14469/hpc/11180 Metadata

Created: 2022-09-20 15:15

Last modified: 2024-10-20 14:27

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-60-2.gjf 1KB chemical/x-gaussian-input Gaussian input file
checkpoint-60-2.log 5MB chemical/x-gaussian-log Gaussian log file
checkpoint-60-2.fchk 2MB 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.

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/11186 Complementary IRC to be joined

Subject Keywords

KeywordValue
inchi InChI=1S/C4H5Br2O.Na.4H2O/c1-3(6)4(7)2-5;;;;;/h2-3H,1H3;;4*1H2/t3-;;;;;/m1...../s1
inchikey OAHUYNARQMPUFZ-WUPBIDMLSA-N

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