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: 2018-05-23 08:01

Author: Henry Rzepa

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

FAIR (Findable, Interoperable, accessible and re-usable) Data collection serving as the supporting information for the submitted article.

Files

FilenameSizeTypeDescription
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

DOIDescription
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

Associated DOIs

DOIDescription
10.14469/hpc/4041 Viewing and re-using Computational, Spectroscopic and Crystallographic FAIR Data

Metadata

KeyValue
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

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