Ph(OMe)2 single boron cycle, TS for C-O cleavage, formed from Ph(OMe)2 + PhCO2H + MeNH2, Def2-SVPP, G = -1307.393159 iso => G = -1307.394424 DG = 29.7

DOI: 10.14469/hpc/11354 Metadata

Created: 2022-10-10 06:45

Last modified: 2022-10-11 14:57

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-23-10-2-3-5.gjf 3KB chemical/x-gaussian-input Gaussian input file
checkpoint-23-10-2-3-5.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 9MB 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 -1307.394424
inchi InChI=1S/C15H18BNO3.C7H6O2/c1-17-15(18,13-9-5-3-6-10-13)20-16(19-2)14-11-7-4-8-12-14;8-7(9)6-4-2-1-3-5-6/h3-12H,17H2,1-2H3;1-5H,(H,8,9)/t15-;/m0./s1
inchi InChI=1S/C8H10NO.C7H8BO2.C7H6O2/c1-9-8(10)7-5-3-2-4-6-7;1-10-8(9)7-5-3-2-4-6-7;8-7(9)6-4-2-1-3-5-6/h2-6H,9H2,1H3;2-6H,1H3;1-5H,(H,8,9)
inchi InChI=1S/C15H18BNO3.C7H6O2/c1-17-15(18,13-9-5-3-6-10-13)20-16(19-2)14-11-7-4-8-12-14;8-7(9)6-4-2-1-3-5-6/h3-12H,17H2,1-2H3;1-5H,(H,8,9)/t15-;/m0./s1
inchikey CMYLAHXQRCFCPW-UHFFFAOYSA-N
inchikey XDBDJOQVEXTASJ-RSAXXLAASA-N

Edit