o-Cl-Ph-B 3B + 3A, acyclic, Def2-TZVPP, G = -4197.420481 (Reactants -4,197.462894) DG = 26.6

DOI: 10.14469/hpc/12472 Metadata

Created: 2023-04-14 07:47

Last modified: 2025-05-11 15:47

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation. Isotope calculations python3 /usr/local/bin/Kinisot.py acyclic-reactant.log acyclic-ts.log --iso "56 58 57 74 89 92 105 106" -t 298.15 > TS-acyclic.txt and python3 /usr/local/bin/Kinisot.py acyclic-reactant.log acyclic-ts.log --iso "1" -t 298.15 > TS-acyclic-13C.txt

Files

FilenameSizeTypeDescription
rotamer15-6-11-2-2-23-2.gjf 7KB chemical/x-gaussian-input Gaussian input file
rotamer15-6-11-2-2-23-2.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
TS7.png 524KB image/png NCI Analysis
TS7.xyz 5KB chemical/x-xyz NCI Analysis
TS7.jvxl 1MB chemical/x-jvxl NCI Analysis
TS-acyclic-13C.txt 1KB text/plain KIE Computed using KINISOT
TS-acyclic-2H.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

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/12517 wB97XD Functional
References 10.14469/hpc/15064 Reactant
References 10.14469/hpc/15100 Ph-B 3B + 3A, acyclic version, DG = 33.65, DDG (Cl vs H 7.25 higher)

Subject Keywords

KeywordValue
Gibbs_Energy -4197.420481
inchi InChI=1S/C32H32B3Cl3N2O4.C14H14NO.C7H5O2/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;16-14(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/h1-22,41-42H,23-24,39-40H2;1-10H,11,15H2;1-5H
inchikey CHHFIDNCYYAVNG-UHFFFAOYSA-N

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