TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 => + extra water rotamer 1 G = -3152.442586 => Benzyl rotamers G = -3152.440292

DOI: 10.14469/hpc/12009 Metadata

Created: 2022-12-11 09:35

Last modified: 2025-03-03 04:47

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-5-4-10-6-7-3-5-4-2-4-5-5-7-2-3.gjf 5KB chemical/x-gaussian-input Gaussian input file
checkpoint-5-4-10-6-7-3-5-4-2-4-5-5-7-2-3.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 30MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 12KB chemical/x-cml Optimised geometry
rawbinaryarray.baf 48MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/15018 Catalytic amidation: Miscellaneous

Subject Keywords

KeywordValue
Gibbs_Energy -3152.440292
inchi InChI=1S/C19H19B2Cl2NO3.C14H14NO.C7H5O2.H2O/c22-18-12-6-4-10-16(18)20(25)27-21(26,17-11-5-7-13-19(17)23)24-14-15-8-2-1-3-9-15;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;/h1-13,25-26H,14,24H2;1-10H,11,15H2;1-5H;1H2
inchikey XYXNTEBZGPOVSX-UHFFFAOYSA-N

Edit