TS7: o-Cl-Ph-B 3B + 3A, Def2-TZVPP, G = -4197.420841, DG = 26.6 (lowest acyclic) => p-OMe G = -4426.524109 DG = 28.25

DOI: 10.14469/hpc/15202 Metadata

Created: 2025-05-10 12:18

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
TS7-IRC-2-2-2-2.gjf 7KB chemical/x-gaussian-input Gaussian input file
TS7-IRC-2-2-2-2.log 2MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 384MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 0 chemical/x-cml Optimised geometry
Rawbinaryarray.baf 645MB chemical/x-rawbinaryarray Raw Binary Array File
Acyclic-p-OMe-H.txt 1KB text/plain KIE using KINISOT for 1H
Acyclic-p-OMe-C.txt 1KB text/plain KIE using KINISOT for 13C

Member of collection / collaboration

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

Subject Keywords

KeywordValue
Gibbs_Energy -4426.524109
inchi InChI=1S/C32H32B3Cl3N2O4.C15H16NO2.C8H7O3/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;1-18-14-9-7-13(8-10-14)15(17)16-11-12-5-3-2-4-6-12;1-11-7-4-2-6(3-5-7)8(9)10/h1-22,41-42H,23-24,39-40H2;2-10H,11,16H2,1H3;2-5H,1H3
inchikey QCYORIRIUNKTJW-UHFFFAOYSA-N

Edit