A mechanistic insight into the boron-catalysed direct amidation reaction
DOI: 10.14469/hpc/1620 Metadata
Created: 2016-09-17 09:23
Last modified: 2020-04-01 14:44
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Co-author: Andrei Batsanov Co-author: Andrew Whiting Co-author: Marco Sabatini Co-author: Sergey Arkhipenko Co-author: Tom Sheppard Co-author: Valerija Karaluka
Description
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.
Members
| DOI | Description |
|---|---|
| 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
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.1021/acscatal.8b01708 | Article: Extracting Knowledge from Data through Catalysis Informatics |
| References | 10.1021/acs.joc.8b00859 | Article: An accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds |
| References | 10.1039/C7SC03595K | Article: Mechanistic insights into boron-catalysed direct amidation reactions |