DOI: 10.14469/hpc/14988 Metadata

Created: 2025-02-15 07:46

Last modified: 2025-04-10 15:40

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/15086	PhB(OH)2 + benzylamine cyclic boroxine catalyst, G = -1649.667644 (Reactants -1,649.677015) DG = +5.88, +7.44 wrt o-Cl.
10.14469/hpc/15090	ArB(OH)2-trimer+2benzylamine, cyclic, cis, Def2-TZVPP, G = -3028.602076 ( G = reactant -3,028.599598), DG = -1.56 wrt reactants
10.14469/hpc/14996	0-ClPhB(OH)2-cyclic trimer+2 benzylamine, cyclic, cis, G = -3028.600170 (reactants -3,028.599598) DG = -0.36
10.14469/hpc/12449	ArB(OH)2-cyclic-trimer on its own, Def2-TZVPP, G = -2374.671204 (3*monomer-2,374.676838) DG = +3.5
10.14469/hpc/15091	Benzene dimer, dispersion stabilisation -2.68 kcal/mol.
10.14469/hpc/12398	ArB(OH)2-cyclic trimer+2benzylamine, cis, complex with benzoic acid + benzylamine, Def2-TZVPP, G = -3776.502025 (Reactants -3,776.511936) DG = +6.2
10.14469/hpc/14994	TS7: o-Cl-Ph-B 3B + 3A, Def2-TZVPP, acyclic, G = -4197.420841, DG = 26.6 minus amine and acid G =-3449.547606 (Reactants -3,449.550556) DG = + 1.85
10.14469/hpc/12365	ArB(OH)2-trimer+2benzylamine, cyclic, cis, Def2-TZVPP, G = -3028.601758 ( reactant -3,028.599598) DG = -1.36 wrt reactants
10.14469/hpc/12079	ArB(OH)2, B3LYP+GD3+BJ/Def2-TZVPP, G =-868.029349

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