TS7: o-Cl-Ph-B 3B + 3A, - Def2-TZVPP, G = -4197.420841, DG = 26.6 (lowest acyclic) Reactant for KIE -4197.426893 as N-N catalyst complex

DOI: 10.14469/hpc/15012 Metadata

Created: 2025-02-28 04:41

Last modified: 2025-05-14 14:21

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
checkpoint-6-4-3.gjf 7KB chemical/x-gaussian-input Gaussian input file
checkpoint-6-4-3.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
Rawbinaryarray.baf 570MB chemical/x-rawbinaryarray Raw Binary Array File

Member of collection / collaboration

DOIDescription
10.14469/hpc/14987 Catalytic amidation: Three boron + three amine, acyclic catalyst

Subject Keywords

KeywordValue
Gibbs_Energy -4197.426893
inchi InChI=1S/C46H45B3Cl3N3O5.C7H6O2/c50-43-30-16-13-27-40(43)47(57)59-49(42-29-15-18-32-45(42)52,55-35-38-23-9-3-10-24-38)60-48(41-28-14-17-31-44(41)51,54-34-37-21-7-2-8-22-37)58-46(56,39-25-11-4-12-26-39)53-33-36-19-5-1-6-20-36;8-7(9)6-4-2-1-3-5-6/h1-32,57H,33-35,53-55H2;1-5H,(H,8,9)/t46-;/m0./s1
inchikey DPTYSFPBVAHSHQ-IDCINFOJSA-N

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