TS7: o-Cl-Ph-B 3B3A - Def2-TZVPP, DG = 26.6 (lowest acyclic) => p-CN freq (Reactants -4,382.036911) G = -4382.001289 DG = 22.35

DOI: 10.14469/hpc/15186 Metadata

Created: 2025-05-04 07:37

Last modified: 2025-05-14 18:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
p-CN-acyclic-3.gjf 7KB chemical/x-gaussian-input Gaussian input file
p-CN-acyclic-3.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
Acyclic-p-CN-C.txt 1KB text/plain KIE Computed using KINISOT
Acyclic-p-CN-H.txt 1KB text/plain KIE Computed using KINISOT

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -4382.001289
inchi InChI=1S/C32H32B3Cl3N2O4.C15H13N2O.C8H4NO2/c36-30-20-10-7-17-27(30)33(41)43-35(29-19-9-12-22-32(29)38,40-24-26-15-5-2-6-16-26)44-34(42,28-18-8-11-21-31(28)37)39-23-25-13-3-1-4-14-25;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/h1-22,41-42H,23-24,39-40H2;1-9H,11,17H2;1-4H
inchikey QKWOMSDTJOUZLI-UHFFFAOYSA-N

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