Rappe, HBr elimination from gem diol, trans, Def2-TZVPP, TS5, G = -2881.201690, DG = 19.6

DOI: 10.14469/hpc/11045 Metadata

Created: 2022-08-26 06:53

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
Rappe3-6-2-2-2-3-2-4-6.gjf 1KB chemical/x-gaussian-input Gaussian input file
Rappe3-6-2-2-2-3-2-4-6.log 280KB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 4MB 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 -2881.201690
inchi InChI=1S/C4H7BrO2/c1-2-3(5)4(2,6)7/h2-3,6-7H,1H3/t2-,3-/m0/s1
inchi InChI=1S/C4H7BrO2/c1-2-3(5)4(6)7/h2-3,6-7H,1H3/t3-/m0/s1
inchi InChI=1S/C4H7BrO2/c1-2-3(5)4(2,6)7/h2-3,6-7H,1H3/t2-,3-/m0/s1
inchikey DWBSGYYWBGHVPR-HRFVKAFMSA-N
inchikey WFXDLUATHKKXPA-VKHMYHEASA-N
inchikey DWBSGYYWBGHVPR-HRFVKAFMSA-N

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