Michael 1,4 addition, G = TS2, S-C formation, wB97XD/Def2-TZVPP Tolylthio IRC

DOI: 10.14469/hpc/7106 Metadata

Created: 2020-04-07 16:00

Last modified: 2020-04-08 08:13

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 2KB chemical/x-gaussian-input Gaussian input file
gaussian.log 8MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 18MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 3KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/7027 The mechanism of Michael 1,4 Nucleophilic addition: a computationally derived reaction pathway.

Subject Keywords

KeywordValue
inchi InChI=1S/C10H12OS.2H2O/c1-9-3-5-10(6-4-9)12-8-2-7-11;;/h2-7,11H,8H2,1H3;2*1H2/b7-2-;;
inchi InChI=1S/C7H7S.C3H4O.H3O.H2O/c1-6-2-4-7(8)5-3-6;1-2-3-4;;/h2-5H,1H3;2-3H,1H2;1H3;1H2
inchi InChI=1S/C10H12OS.2H2O/c1-9-3-5-10(6-4-9)12-8-2-7-11;;/h2-7,11H,8H2,1H3;2*1H2/b7-2-;;
inchikey ZXXPRFUCXWSHRP-IOXTXXRBSA-N
inchikey LRRIJRDVMPVPBZ-UHFFFAOYSA-N
inchikey ZXXPRFUCXWSHRP-IOXTXXRBSA-N

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