An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds
DOI: 10.14469/hpc/3702 Metadata
Created: 2018-02-23 06:51
Last modified: 2022-04-14 13:02
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
Description
FAIR (Findable, Interoperable, accessible and re-usable) Data collection serving as the supporting information for the submitted article.
Files
Filename | Size | Type | Description |
---|---|---|---|
boron.qry | 2KB | application/octet-stream | Conquest search query for B-N bonds |
Table1Graphics.cdxml | 113KB | chemical/x-cdxml | Chemdraw connection tables |
jo-2018-00859a.R1.pdf | 1MB | application/pdf | Final author version of manuscript |
Members
DOI | Description |
---|---|
10.14469/hpc/3768 | 11B NMR chemical shifts computed at the wB97XD/aug-pcSseg-1/SCRF=solvent method. |
10.14469/hpc/3900 | The use of 11B NMR for identifying reaction intermediates. |
10.14469/hpc/3703 | 11B NMR chemical shifts computed at the B3LYP+GD3BJ/aug-cc-pvDZ/SCRF=solvent method. |
10.14469/hpc/935 | 11B NMR chemical shifts computed at the wB97XD/aug-cc-pvDZ/SCRF=solvent method. |
10.14469/hpc/3744 | BF3.OEt2 as 11B Reference |
10.14469/hpc/4012 | Crystal structure data for compound 21. |
10.14469/hpc/4139 | Experimentally recorded 11B NMR spectra in Mpublish format |
10.14469/hpc/10354 | Trifluoroacetic acid dimer, as 19F reference |
Associated DOIs
Current dataset ... | DOI | Description |
---|---|---|
References | 10.1021/acs.joc.8b00859 | Published article: An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds |
References | 10.14469/hpc/4041 | Viewing and re-using Computational, Spectroscopic and Crystallographic FAIR Data |
Subject Keywords
Keyword | Value |
---|---|
inchi | InChI=1S/C7H8.7CH4.BH3.2H3N/c1-7-5-3-2-4-6-7;;;;;;;;;;/h2-6H,1H3;7*1H4;3*1H3 |
inchikey | AQWOZNBEUMPXIA-UHFFFAOYSA-N |