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 IRC

DOI: 10.14469/hpc/11371 Metadata

Created: 2022-10-11 09:46

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-25.gjf 3KB chemical/x-gaussian-input Gaussian input file
checkpoint-25.log 7MB chemical/x-gaussian-log Gaussian log file
checkpoint-25.fchk 10MB 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
inchi InChI=1S/C14H13BO3.C7H6O2.CH5N/c1-17-15(13-10-6-3-7-11-13)18-14(16)12-8-4-2-5-9-12;8-7(9)6-4-2-1-3-5-6;1-2/h2-11H,1H3;1-5H,(H,8,9);2H2,1H3
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/C14H13BO3.C7H6O2.CH5N/c1-17-15(13-10-6-3-7-11-13)18-14(16)12-8-4-2-5-9-12;8-7(9)6-4-2-1-3-5-6;1-2/h2-11H,1H3;1-5H,(H,8,9);2H2,1H3
inchikey UOLPYIKRTPKCAC-UHFFFAOYSA-N
inchikey CMYLAHXQRCFCPW-UHFFFAOYSA-N
inchikey UOLPYIKRTPKCAC-UHFFFAOYSA-N

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