DOI: 10.14469/hpc/15017 Metadata

Created: 2025-03-01 06:33

Last modified: 2025-05-17 07:29

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/15050	ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, (Reactants -4,197.462894) DG = 26.9, (lowest cyclic) ==> TS for amine complex, -4197.428524, DG = 21.6, DDG = -5.35
10.14469/hpc/15178	ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, G = -4197.419997, DG = 26.9 (lowest cyclic), => p-OMe, Reactant for KIE final G =-4426.567915
10.14469/hpc/12423	ArB(OH)2-cyclic-boroxine-trimer+benzoic+amine Def2-TZVPP, G = -4197.419997 (Reactants -4,197.462894) DG = 26.9
10.14469/hpc/15025	ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, G =-4197.420062, DG = 26.9, (lowest cyclic, Reactants -4,197.462894) Kinisot
10.14469/hpc/15092	ArB(OH)2-cyclic- 3A3B, Def2-TZVPP, (G = -4197.420062, DG = 26.9, lowest cyclic) ClAr conformer G = -4197.418342 DG = 28.0
10.14469/hpc/12388	cyclic-trimer 3A3B, Def2-TZVPP, TS, poor H-bonding, G = -4197.403107, DG = 37.5
10.14469/hpc/15103	ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, G = -4197.419997, DG = 26.9 (lowest cyclic), => Reactant for KIE final freq
10.14469/hpc/15109	ArB(OH)2-cyclic-boroxine-trimer+benzoic+amine Def2-TZVPP, DG = 26.9 => wB97XD G = -4196.109988 (Reactants -4,196.158255) DG =30.2 Reverse
10.14469/hpc/15077	ArB(OH)2-cyclic-boroxine-trimer+benzoic+amine Def2-TZVPP, DG = 26.9 => wB97XD G = -4196.109988 (Reactants -4,196.158255) DG =30.2
10.14469/hpc/12418	ArB(OH)2-cyclic-trimer+benzoic+amine-ts + H2O, Def2-TZVPP, TS with eliminating H2O, H-bond to O, G = -4273.881852 DG = 32.3
10.14469/hpc/15155	ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, p-CN-benzoate C-O 1.779 G = -4381.996252 (Reactants -4,382.036911 ) DG = 25.5
10.14469/hpc/15142	ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, CF3-p-benzoate -4871.823219 (Reactants -4,871.865566) DG = 26.6
10.14469/hpc/15106	ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, TS with eliminating H2O, H-bond to O, G = -4197.415435, DG = 29.8 => o-Cl conformer G -4197.414536
10.14469/hpc/15185	ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, G = -4197.419997, DG = 26.9 (lowest cyclic), => p-CF3, Reactant for KIE final G = -4871.863805
10.14469/hpc/15073	ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, G = -4197.419997, DG = 26.9, (lowest cyclic) ==> Pre-complex, only formed with catalyst G = -4197.428574
10.14469/hpc/15076	Catalytic amidation: ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, G =-4197.420062, DG = 26.9, (lowest cyclic, Reactants -4,197.462894). IRC paths
10.14469/hpc/12429	ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, TS with eliminating H2O, H-bond to O, G = -4197.415435, DG = 29.8
10.14469/hpc/15134	ArB(OH)2-cyclic-trimer+benzoic+amine-ts, => MeO-p-benzoate C-O 1.8413 G = -4426.524384 DG = 28.1
10.14469/hpc/15102	PhB(OH)2-cyclic-3B3A-ts, Def2-TZVPP, G = -2818.485193 (Reactants-2,818.540311) (cf o-ClPh, G = -4197.420062, DG = 26.9) DG = 34.56, DDG = 7.69
10.14469/hpc/15176	ArB(OH)2-cyclic-trimer+benzoic+amine-ts, Def2-TZVPP, G = -4197.419997, DG = 26.9 (lowest cyclic), => p-CN, DG = 25.5, Reactant for KIE final freq

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