o-Cl-Ph-B two boron + second benzylamine on B, G = TS7 via bond 1-2 TS -3115.329745 => G =-3115.321281 (shorter O...B bond)

DOI: 10.14469/hpc/11901 Metadata

Created: 2022-11-22 07:10

Last modified: 2022-11-23 07:34

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-5-4-10-6-7-4-2.gjf 5KB chemical/x-gaussian-input Gaussian input file
checkpoint-5-4-10-6-7-4-2.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 30MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11700 Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'

Subject Keywords

KeywordValue
Gibbs_Energy -3115.321281
inchi InChI=1S/C14H14NO.C13H12B2Cl2O3.C7H9N.C7H5O2/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;1-19-15(11-7-3-5-9-13(11)17)20-14(18)10-6-2-4-8-12(10)16;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6/h1-10H,11,15H2;2-9,18H,1H3;1-5H,6,8H2;1-5H
inchikey VNRBHLNDWYRNOH-UHFFFAOYSA-N

Edit