A mechanistic insight into the boron-catalysed direct amidation reaction

DOI: 10.14469/hpc/1620 Metadata

Created: 2016-09-17 09:23

Last modified: 2018-07-24 07:21

Author: Henry Rzepa

Co-author: Andrei Batsanov
Co-author: Andrew Whiting
Co-author: Marco Sabatini
Co-author: Sergey Arkhipenko
Co-author: Tom Sheppard
Co-author: Valerija Karaluka

FAIR data archive. Contains 1. Computationally derived mechanistic pathways for carboxylic acid amidation at the B3LYP/Def2-TZVPP/SCRF=CPCM=Dichloromethane level, using a GD3 empirical dispersion correction and versions D.01 or E.01 of the Gaussian 09 quantum program code. 2. NMR data in the form of MestreNova files available using Mpublish as a licensing agent. 3. Crystal structures. For help with viewing individual files, please see the separate collections.

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DOIDescription
10.14469/hpc/2248 A mechanistic insight into the boron-catalysed direct amidation reaction. Crystal structures
10.14469/hpc/3154 A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for boronic acid - boroxine equilibria
10.14469/hpc/3177 A mechanistic insight into the boron-catalysed direct amidation reaction. Crystal structure search queries.
10.14469/hpc/2658 A mechanistic insight into the boron-catalysed direct amidation reaction. Computational data for catalytic cycles.
10.14469/hpc/2247 A mechanistic insight into the boron-catalysed direct amidation reaction. NMR spectra.

Associated DOIs

DOIDescription
10.1021/acscatal.8b01708 Article: Extracting Knowledge from Data through Catalysis Informatics
10.1039/C7SC03595K Article: Mechanistic insights into boron-catalysed direct amidation reactions
10.14469/hpc/4041 Documentation: Viewing and re-using Computational, Spectroscopic and Crystallographic FAIR Data

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