DOI: 10.14469/hpc/3702 Metadata

Created: 2018-02-23 06:51

Last modified: 2022-04-14 13:02

Author: Henry Rzepa

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

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