TS5, o-Cl-Ph-B two boron new TS new aryl rotamers G =-2788.745343

DOI: 10.14469/hpc/11877 Metadata

Created: 2022-11-14 20:05

Last modified: 2022-11-15 16:06

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
TS5 4-4.gjf 4KB chemical/x-gaussian-input Gaussian input file
TS5 4-4.log 1MB chemical/x-gaussian-log Gaussian log file
checkpoint.fchk 21MB chemical/x-gaussian-checkpoint Formatted checkpoint file
opt.cml 10KB chemical/x-cml Optimised geometry

Member of collection / collaboration

DOIDescription
10.14469/hpc/11700 Molecule collection for catalytic amidation using a single-boron catalyst model for B(OR)3 and B(OR)R'

Subject Keywords

KeywordValue
Gibbs_Energy -2788.745343
inchi InChI=1S/C27H25B2Cl2NO4.C7H6O2/c1-34-28(23-16-8-10-18-25(23)30)36-29(24-17-9-11-19-26(24)31)35-27(33,22-14-6-3-7-15-22)32-20-21-12-4-2-5-13-21;8-7(9)6-4-2-1-3-5-6/h2-19H,20,32H2,1H3;1-5H,(H,8,9)/t27-;/m0./s1
inchi InChI=1S/C14H14NO.C13H11B2Cl2O3.C7H6O2/c16-14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12;1-19-15(11-7-3-5-9-13(11)17)20-14(18)10-6-2-4-8-12(10)16;8-7(9)6-4-2-1-3-5-6/h1-10H,11,15H2;2-9H,1H3;1-5H,(H,8,9)
inchi InChI=1S/C27H25B2Cl2NO4.C7H6O2/c1-34-28(23-16-8-10-18-25(23)30)36-29(24-17-9-11-19-26(24)31)35-27(33,22-14-6-3-7-15-22)32-20-21-12-4-2-5-13-21;8-7(9)6-4-2-1-3-5-6/h2-19H,20,32H2,1H3;1-5H,(H,8,9)/t27-;/m0./s1
inchikey AUNKFGWODVWMTG-UHFFFAOYSA-N
inchikey QURVLNCRQWGRIO-YCBFMBTMSA-N

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