OC: TS3, C-C bond formation, no di-isopropyl amine present Cl-S,S-S-prolinol =C-Cl -2493.029335 (6.8) => 1S2S3S -2493.027611

DOI: 10.14469/hpc/4728 Metadata

Created: 2018-09-27 18:10

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 4KB chemical/x-gaussian-input Gaussian input file
gaussian.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 41MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 10KB 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 -2493.027611
inchi InChI=1S/C24H32NOSi.C7H4ClN2O4/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/h5-12,14-17,19,23H,13,18,20H2,1-4H3;1-4H/t23-;/m0./s1
inchi InChI=1S/C31H36ClN3O5Si/c1-29-16-18-33-17-8-13-25(33)30(20-9-5-4-6-10-20)22-11-7-12-24-27(22)43-40-35(39-42-19-41(2,3)38-30)26-21(31(29,32)46-29)14-15-23(34(36)37)28(26)45-44-24/h4-7,9-12,14-16,18,25,31H,8,13,17,19H2,1-3H3/b18-16+/t25-,29-,30+/m0/s1
inchi InChI=1S/C24H32NOSi.C7H4ClN2O4/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/h5-12,14-17,19,23H,13,18,20H2,1-4H3;1-4H/t23-;/m0./s1
inchikey JIJCDMOFZPUIFP-MUQUGNEGSA-N
inchikey YPPOJIADXOEARV-BQAIUKQQSA-N

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