DOI: 10.14469/hpc/14987 Metadata

Created: 2025-02-14 20:27

Last modified: 2025-05-17 07:12

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 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/12501	TS7: o-Cl-Ph-B 3B + 3A, G = -4197.42048, DG = 26.6 (lowest acyclic) IRC forward
10.14469/hpc/15202	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
10.14469/hpc/12313	TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water rotamer 15 (pi-facial H-bond added) - Def2-TZVPP wB97XD G = -4272.557412
10.14469/hpc/15012	TS7: o-Cl-Ph-B 3B + 3A, - Def2-TZVPP, G = -4197.420841, DG = 26.6 (lowest acyclic) Reactant for KIE -4197.426893 as N-N catalyst complex
10.14469/hpc/12477	TS7: o-Cl-Ph-B three boron + three benzylamine on B, - Def2-TZVPP wB97XD, G = -4196.113966
10.14469/hpc/15100	PhB(OH)2, 3B + 3A, acyclic, Def2-TZVPP, no o-Cl. G = -2818.486684 (Reactants -2,818.540311) Cf DG = 26.6) 33.65, DG = 7.35
10.14469/hpc/15064	TS7: o-Cl-Ph-B 3B + 3A, - Def2-TZVPP, G = -4197.420841, DG = 26.6 (lowest acyclic) Reactant for KIE with no C-N complex freq
10.14469/hpc/14976	TS7: o-Cl-Ph-B 3B + 3A, Def2-TZVPP, G = -4197.420841 (Reactants -4,197.462894) DG = 26.6: NCI
10.14469/hpc/15008	TS7: o-Cl-Ph-B 3B + 3A, - Def2-TZVPP, G = -4197.420841, DG = 26.6 (lowest acyclic) IRC forward
10.14469/hpc/12469	TS7: o-Cl-Ph-B 3B + 3A, Def2-TZVPP, rotamer 20 (acyclic), G = -4197.413227, DG = 31.2
10.14469/hpc/12439	TS7: o-Cl-Ph-B 3B + 3A, Def2-TZVPP (acyclic), G=-4197.420179, DG = 26.8
10.14469/hpc/12450	ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Cl-rotamer (acyclic), G = -4197.419396, DG = 27.3
10.14469/hpc/15002	TS7: o-Cl-Ph-B 3B + 3A, - Def2-TZVPP, G = -4197.420841, DG = 26.6 (lowest acyclic) IRC reverse
10.14469/hpc/12239	TS7: o-Cl-Ph-B 3B + 3A, Def2-TZVPP (acyclic), G = -4273.887120 (Reactants -4,273.933297) DG = 29.0
10.14469/hpc/15216	TS7: o-Cl-Ph-B 3B + 3A, - Def2-TZVPP, , DG = 26.6 (lowest acyclic) Reactant for KIE with no C-N complex => p-OMe DG = 28.25
10.14469/hpc/12489	TS7: o-Cl-Ph-B 3B + 3A, rotamer 14 (acyclic),, G = -4197.419051, DG = 27.5
10.14469/hpc/12537	ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, rotamer 27 (acyclic), G = -4197.419507, DG = 27.2
10.14469/hpc/15054	TS7: o-Cl-Ph-B 3B + 3A, acyclic, wB97XD/Def2-TZVPP, G= -4196.115081, DG = 27.1 IRC forward + reverse
10.14469/hpc/12517	TS7: 3B + 3A, acyclic, wB97XD/Def2-TZVPP, G= -4196.115081 DG = 27.1
10.14469/hpc/15181	TS7: o-Cl-Ph-B 3B + 3A, - Def2-TZVPP, p-CN G = -4382.025670 Reactant for KIE DG = 22.35
10.14469/hpc/15083	TS7: o-Cl-Ph-B 3B + 3A, - Def2-TZVPP, G = -4197.420841, DG = 26.6 (lowest acyclic) IRC => TS amine complex G = -4197.426841 (Reactants -4,197.462894) DG = 22.6
10.14469/hpc/12472	o-Cl-Ph-B 3B + 3A, acyclic, Def2-TZVPP, G = -4197.420481 (Reactants -4,197.462894) DG = 26.6
10.14469/hpc/12502	TS7: o-Cl-Ph-B 3B + 3A, G = -4197.42048, DG = 26.6 (lowest acyclic) IRC reverse
10.14469/hpc/15186	TS7: o-Cl-Ph-B 3B3A - Def2-TZVPP, DG = 26.6 (lowest acyclic) => p-CN freq (Reactants -4,382.036911) G = -4382.001289 DG = 22.35
10.14469/hpc/15224	o-Cl-Ph-B 3B + 3A, - Def2-TZVPP, , DG = 26.6 (lowest acyclic) Reactant for KIE with no C-N complex => p-OMe G = -4426.554362

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