Rappe, HBr elimination from gem diol, cis, TS5, Def2-SVPP , G = -2880.500185

DOI: 10.14469/hpc/10963 Metadata

Created: 2022-08-21 08:42

Last modified: 2024-10-20 14:31

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
Rappe-HBr-3.gjf 1KB chemical/x-gaussian-input Gaussian input file
Rappe-HBr-3.log 650KB chemical/x-gaussian-log Gaussian log file
Rappe3-6-2-2-2-3-2.fchk 870KB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 2KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11178 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. TS5 pathways

Subject Keywords

KeywordValue
Gibbs_Energy -2880.500185
inchi InChI=1S/C4H7BrO2/c1-2-3(5)4(6)7/h2-3,6-7H,1H3/t3-/m0/s1
inchi InChI=1S/C4H6O2.BrH/c1-2-3-4(5)6;/h2-3H,1H3,(H,5,6);1H/b3-2-;
inchi InChI=1S/C4H7BrO2/c1-2-3(5)4(6)7/h2-3,6-7H,1H3/t3-/m0/s1
inchikey MUUGQSVOAAXQGF-OLGQORCHSA-N
inchikey WFXDLUATHKKXPA-VKHMYHEASA-N

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