ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, G = -4197.419997, DG = 26.9 (lowest cyclic), => p-CN, DG = 25.5, Reactant for KIE final freq

DOI: 10.14469/hpc/15176 Metadata

Created: 2025-05-02 14:32

Last modified: 2025-05-03 07:34

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
26.6-reactant-CN.gjf 7KB chemical/x-gaussian-input Gaussian input file
26.6-reactant-CN.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 363MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
Rawbinaryarray.baf 612MB chemical/x-rawbinaryarray Raw Binary Array File

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/15155 TS for KIE

Subject Keywords

KeywordValue
Gibbs_Energy -4382.035883
inchi InChI=1S/C32H30B3Cl3N2O3.2C8H5NO2.C7H9N/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;2*9-5-6-1-3-7(4-2-6)8(10)11;8-6-7-4-2-1-3-5-7/h1-22H,23-24,39-40H2;2*1-4H,(H,10,11);1-5H,6,8H2
inchikey YSIIMHDMAJQWOD-UHFFFAOYSA-N

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