OC: TS3, C-C bond formation with di-isopropyl amine present Cl-S,S-S-prolinol =C-Cl -2861.847375 => 1S,2S,3S -2861.844938

DOI: 10.14469/hpc/4734 Metadata

Created: 2018-09-30 07:08

Last modified: 2019-02-05 16:48

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian Calculation

Files

FilenameSizeTypeDescription
input.gjf 6KB chemical/x-gaussian-input Gaussian input file
gaussian.log 3MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 62MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 12KB application/xml Optimised geometry
wavefunction.wfn 0 chemical/x-gaussian-wavefunction 'Wavefunction'

Member of collection / collaboration

DOIDescription
10.14469/hpc/4704 Organocatalytic cyclopropanation of an enal: Transition state models for stereoselection.

Subject Keywords

KeywordValue
Gibbs_Energy -2861.844938
inchi InChI=1S/C24H32NOSi.C7H4ClN2O4.C6H15N.H2O/c1-5-6-19-25-20-13-18-23(25)24(26-27(2,3)4,21-14-9-7-10-15-21)22-16-11-8-12-17-22;8-4-5-1-2-6(9(11)12)3-7(5)10(13)14;1-5(2)7-6(3)4;/h5-12,14-17,19,23H,13,18,20H2,1-4H3;1-4H;5-7H,1-4H3;1H2/t23-;;;/m0.../s1
inchikey YAQIMGRXQRJPNV-AQUVTFJZSA-N

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