ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, G =-4197.420062,, DG = 26.9, (lowest cyclic) N-Methyl benzylamine (Reactants -4,315.353858) G = -4315.293483 DG = 37.9

DOI: 10.14469/hpc/15257 Metadata

Created: 2025-05-30 16:09

Last modified: 2025-05-31 13:37

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 (C01) calculation

Files

FilenameSizeTypeDescription
TS7-cyclic-NMe-10-3-6.gjf 7KB chemical/x-gaussian-input Gaussian input file
TS7-cyclic-NMe-10-3-6.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

Member of collection / collaboration

DOIDescription
10.14469/hpc/15017 Catalytic amidation: Three boron + three amine, cyclic boroxine catalyst

Subject Keywords

KeywordValue
Gibbs_Energy -4315.293483
inchi InChI=1S/C34H34B3Cl3N2O3.C15H16NO.C7H5O2.H2O/c1-41(25-27-15-5-3-6-16-27)36(30-20-10-13-23-33(30)39)43-35(29-19-9-12-22-32(29)38)44-37(45-36,31-21-11-14-24-34(31)40)42(2)26-28-17-7-4-8-18-28;1-16(12-13-8-4-2-5-9-13)15(17)14-10-6-3-7-11-14;8-7(9)6-4-2-1-3-5-6;/h3-24,41-42H,25-26H2,1-2H3;2-11,16H,12H2,1H3;1-5H;1H2
inchikey ZQNDVKZOCYRLNB-UHFFFAOYSA-N

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