DOI: 10.14469/hpc/14983 Metadata

Created: 2025-02-14 19:43

Last modified: 2025-04-15 12:53

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations

Member of collection / collaboration

DOI	Description
10.14469/hpc/11903	An exploration of the mechanism of the amidation reaction using ArB(OH)2 catalysts

Members

DOI	Description
10.14469/hpc/12470	TS7: o-Cl-Ph-B(OH)2, two boron + three benzylamine, Def2-TZVPP G = -3405.853228 (Reactant -3,405.903948) DG = 31.8
10.14469/hpc/14984	TS7: o-Cl-Ph-B two boron + three benzylamine on B + two water Def2-TZVPP G = -3558.781053 (Reactants -3,558.844754) DG = 40.0
10.14469/hpc/15104	ArB(OH)2, 3A2B, iso G= -3405.855100 (Reactants G = -3,405.903948; TSG= -3405.853228, DG = 31.8) DG 30.65, IRC Forward
10.14469/hpc/15099	ArB(OH)2, 3A2B, iso G = -3405.855100 (Reactants G = -3,405.903948) DG = 30.65
10.14469/hpc/15097	TS, 3A2B new TS with more H-bonds, but less water lost=less entropy gained !, G = -3482.306021 (reactants -3,482.374351) DG = 42.9
10.14469/hpc/12248	TS for C-O cleavage, two boron + three benzylamine on B + one water, Def2-TZVPP, G = -3482.311706 (Reactants -3,482.374351) DG = 39.3
10.14469/hpc/15105	ArB(OH)2, 3A2B, iso G= -3405.855100 (Reactants G = -3,405.903948; TSG= -3405.853228, DG = 31.8) DG = 30.65, IRC Reverse
10.14469/hpc/15101	PhB(OH)2-acyclic- 3A2B with no o-Cl G = -2486.562258 (Reactants -2,486.622226 ) (Cf DG = 30.65 with o-Cl) DG = 37.63, DDG = +6.98

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