Ph(OMe)2 single boron cycle, reactant formed from Ph(OMe)2 + PhCO2H + MeNH2, Def2-TZVPP, G = -1308.968350

DOI: 10.14469/hpc/11356 Metadata

Created: 2022-10-10 06:51

Last modified: 2022-10-11 14:58

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-29-6-2-4.gjf 3KB chemical/x-gaussian-input Gaussian input file
checkpoint-29-6-2-4.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 63MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 7KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11341 Catalytic amidation using a single-boron catalyst model for PhB(OMe)2

Subject Keywords

KeywordValue
Gibbs_Energy -1308.968350
inchi InChI=1S/C15H18BNO3.C7H6O2/c1-17-16(19-2,14-11-7-4-8-12-14)20-15(18)13-9-5-3-6-10-13;8-7(9)6-4-2-1-3-5-6/h3-12H,17H2,1-2H3;1-5H,(H,8,9)
inchi InChI=1S/C22H24BNO5/c1-24-23(26-2,20-16-10-5-11-17-20)29(21(25)18-12-6-3-7-13-18)31-28-22(27-30-24)19-14-8-4-9-15-19/h3-17,24H,1-2H3
inchi InChI=1S/C15H18BNO3.C7H6O2/c1-17-16(19-2,14-11-7-4-8-12-14)20-15(18)13-9-5-3-6-10-13;8-7(9)6-4-2-1-3-5-6/h3-12H,17H2,1-2H3;1-5H,(H,8,9)
inchikey VCALOAJPMIGAEJ-UHFFFAOYSA-N
inchikey DNEVYHDAAWKLJA-UHFFFAOYSA-N

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