ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, p-CN-benzoate C-O 1.779 G = -4381.996252 (Reactants -4,382.036911 ) DG = 25.5

DOI: 10.14469/hpc/15155 Metadata

Created: 2025-05-01 07:14

Last modified: 2025-05-14 16:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
CN-benzoate-4.gjf 7KB chemical/x-gaussian-input Gaussian input file
CN-benzoate-4.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 363MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 17KB chemical/x-cml Optimised geometry
Rawbinaryarray.baf 612MB chemical/x-rawbinaryarray Raw Binary Array File
Cyclic-p-CN-H.txt 1KB text/plain KInisot KIE for H
Cyclic-p-CN-C.txt 1KB text/plain KInisot KIE for C

Member of collection / collaboration

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

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/15176 Reactant for KIE

Subject Keywords

KeywordValue
Gibbs_Energy -4381.996252
inchi InChI=1S/C32H30B3Cl3N2O3.C15H13N2O.C8H4NO2.H2O/c36-30-20-10-7-17-27(30)33-41-34(28-18-8-11-21-31(28)37,39-23-25-13-3-1-4-14-25)43-35(42-33,29-19-9-12-22-32(29)38)40-24-26-15-5-2-6-16-26;16-10-12-6-8-14(9-7-12)15(18)17-11-13-4-2-1-3-5-13;9-5-6-1-3-7(4-2-6)8(10)11;/h1-22H,23-24,39-40H2;1-9H,11,17H2;1-4H;1H2
inchikey ZBILOBCRXWUQHY-UHFFFAOYSA-N

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