DOI: 10.14469/hpc/11903 Metadata

Created: 2022-11-23 11:22

Last modified: 2025-05-17 07:30

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Co-author: Alexandre Dumon

Description

Computatonal mechaniistic exploration using the Gaussian 16 program.

Members

DOI	Description
10.14469/hpc/14977	Catalytic amidation : Uncatalysed reaction
10.14469/hpc/15007	Catalytic amidation: three boron + four amine
10.14469/hpc/11924	oClPhB(OH)2 single B catalyst
10.14469/hpc/14983	Catalytic amidation: two boron + three amine
10.14469/hpc/14987	Catalytic amidation: Three boron + three amine, acyclic catalyst
10.14469/hpc/14979	Catalytic amidation : One boron, one amine
10.14469/hpc/15017	Catalytic amidation: Three boron + three amine, cyclic boroxine catalyst
10.14469/hpc/14982	Catalytic amidation: Two boron + two amine
10.14469/hpc/14981	Catalytic amidation : One boron, two amine
10.14469/hpc/14985	Catalytic amidation: two amine + three boron
10.14469/hpc/15225	Catalytic amidation: Three boron + three amine transition states for kinetic isotope effects
10.14469/hpc/14980	Catalytic amidation : Two boron, one amine
10.14469/hpc/14990	Catalytic amidation: Reactants and Product
10.14469/hpc/15018	Catalytic amidation: Miscellaneous
10.14469/hpc/14988	Catalytic amidation: Thermodynamics of boroxine formation
10.14469/hpc/14986	Catalytic amidation: three boron + two amine
10.14469/hpc/14978	Catalytic amidation : Original cyclic boroxine mechanism
10.14469/hpc/15016	Catalytic amidation: FAIR data table
10.14469/hpc/14989	Catalytic amidation: Tethered experiments

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