17: triphenylsilyl ester 5-coordinate with amide, G = (384K, 1 atm) -2194.413086

DOI: 10.14469/hpc/12615 Metadata

Created: 2023-05-29 07:42

Last modified: 2023-06-05 18:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
triphenylsilanol+phenylacetate+amide-8-2-3-11.gjf 5KB chemical/x-gaussian-input Gaussian input file
triphenylsilanol+phenylacetate+amide-8-2-3-11.log 1MB chemical/x-gaussian-log Gaussian log file at 4 atm, 384K.
checkpoint.fchk 166MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
Rawbinaryarray.baf 285MB chemical/x-rawbinaryarray Raw Binary Array File
1atm.log 680KB chemical/x-gaussian-log Gaussian log file at 1 atm, 298K.

Member of collection / collaboration

DOIDescription
10.14469/hpc/12480 On the Use of Triarylsilanols as Catalysts for Direct Amidation of Carboxylic Acids

Subject Keywords

KeywordValue
Gibbs_Energy -2194.413086
inchi InChI=1S/C26H22O2Si.C16H17NO/c27-26(21-22-13-5-1-6-14-22)28-29(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;1-13-7-9-15(10-8-13)12-17-16(18)11-14-5-3-2-4-6-14/h1-20H,21H2;2-10H,11-12H2,1H3,(H,17,18)
inchikey AMWAJLCXWDAZAU-UHFFFAOYSA-N

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