Rappe, HBr elimination from gem diol, trans, Def2-SVPP, TS5, G = -2880.504027, IRC

DOI: 10.14469/hpc/11173 Metadata

Created: 2022-09-19 12:02

Last modified: 2024-10-20 14:32

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-59.gjf 1KB chemical/x-gaussian-input Gaussian input file
checkpoint-59.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint-59.fchk 1MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 1KB 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
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
inchi InChI=1S/C4H6O2.BrH/c1-2-3-4(5)6;/h2-3H,1H3,(H,5,6);1H/b3-2+;
inchikey MUUGQSVOAAXQGF-SQQVDAMQSA-N
inchikey WFXDLUATHKKXPA-VKHMYHEASA-N
inchikey MUUGQSVOAAXQGF-SQQVDAMQSA-N

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