ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, CF3-p-benzoate -4871.823219 (Reactants -4,871.865566) DG = 26.6

DOI: 10.14469/hpc/15142 Metadata

Created: 2025-04-28 06:47

Last modified: 2025-05-17 08:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
CF3-benzoate-2-3-6-7.gjf 7KB chemical/x-gaussian-input Gaussian input file
CF3-benzoate-2-3-6-7.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 394MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
Rawbinaryarray.baf 662MB chemical/x-rawbinaryarray Raw Binary Array File
Cyclic-p-CF3-H.txt 1KB text/plain KIE computed using Kinisot 1H
Cyclic-p-CF3-C.txt 1KB text/plain KIE computed using Kinisot 13C

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -4871.823219
inchi InChI=1S/C32H30B3Cl3N2O3.C15H13F3NO.C8H4F3O2.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;16-15(17,18)13-8-6-12(7-9-13)14(20)19-10-11-4-2-1-3-5-11;9-8(10,11)6-3-1-5(2-4-6)7(12)13;/h1-22H,23-24,39-40H2;1-9H,10,19H2;1-4H;1H2
inchikey QQMAVWINUKKQDH-UHFFFAOYSA-N

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