OC: TS3, C-C bond formation, no di-isopropyl amine present Cl-R,S-S-prolinol =C-Cl -2493.028376 (7.4) => 1S2R3S -2493.027761

DOI: 10.14469/hpc/4729 Metadata

Created: 2018-09-28 06:38

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 39MB chemical/x-gaussian-checkpoint Formatted checkpoint file
cml.xml 9KB 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 -2493.027761
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 YPPOJIADXOEARV-BQAIUKQQSA-N

Edit