ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, TS with eliminating H2O, H-bond to O, G = -4197.415435, DG = 29.8

DOI: 10.14469/hpc/12429 Metadata

Created: 2023-03-30 07:57

Last modified: 2025-04-12 16:25

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
cyclic-trimer+benzoic+3-amine+H2O-ts-3-6-11.gjf 7KB chemical/x-gaussian-input Gaussian input file
cyclic-trimer+benzoic+3-amine+H2O-ts-3-6-11.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 340MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/15017 Catalytic amidation: Three boron + three amine, cyclic boroxine catalyst

Subject Keywords

KeywordValue
Gibbs_Energy -4197.415435
inchi InChI=1S/C25H21B3Cl3NO3.C14H14NO.C7H9N.C7H5O2.H2O/c29-23-15-7-4-12-20(23)26-33-27(21-13-5-8-16-24(21)30)35-28(34-26,22-14-6-9-17-25(22)31)32-18-19-10-2-1-3-11-19;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-6-7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-17H,18,32H2;1-10H,11,15H2;1-5H,6,8H2;1-5H;1H2
inchikey WEELKKINMGLRPV-UHFFFAOYSA-N

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