ArB(OH)2-cyclic-boroxine-trimer+benzoic+amine Def2-TZVPP, DG = 26.9 => wB97XD G = -4196.109988 (Reactants -4,196.158255) DG =30.2 Reverse

DOI: 10.14469/hpc/15109 Metadata

Created: 2025-04-20 07:43

Last modified: 2025-04-21 09:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations

Files

FilenameSizeTypeDescription
checkpoint-8-3-2.gjf 7KB chemical/x-gaussian-input Gaussian input files
checkpoint-8-3-3.log 2MB chemical/x-gaussian-log Gaussian log files
checkpoint-8-3-2.log 2MB chemical/x-gaussian-log Gaussian log files

Member of collection / collaboration

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

Subject Keywords

KeywordValue
inchi InChI=1S/C32H30B3Cl3N2O3.C14H15NO2.C7H6O2/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;16-14(17,13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6/h1-22H,23-24,39-40H2;1-10,16H,11,15H2;1-5H,(H,8,9)/t;14-;/m.1./s1
inchi InChI=1S/C32H30B3Cl3N2O3.C14H13NO.C7H6O2.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;16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;8-7(9)6-4-2-1-3-5-6;/h1-22H,23-24,39-40H2;1-10H,11H2,(H,15,16);1-5H,(H,8,9);1H2
inchikey SNIOFVVIGNHCQZ-ACDBXBHQSA-N
inchikey JPKSUCYOPUNJLE-UHFFFAOYSA-N

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