An accessible method for DFT calculation of B-11 NMR shifts of organoboron compounds
File(s)Boron NMR paperv17.docx (572.76 KB)
Accepted version
Author(s)
Type
Journal Article
Abstract
The study of boron-mediated reactions in organic synthesis and reactions of organoboron compounds is greatly facilitated by the use of 11B NMR. However, the identification and characterization of reaction intermediates in often complex systems is far from trivial, as 11B NMR does not provide any detailed structural information. Greater insight into the structures present in such systems can be obtained by using DFT chemical shift calculations to support or exclude proposed reaction intermediates. In this article, we report a rapid and accessible approach to the calculation of 11B NMR shifts that is applicable to a wide range of organoboron compounds.
Date Issued
2018-08-03
Date Acceptance
2018-05-08
Citation
Journal of Organic Chemistry, 2018, 83 (15), pp.8020-8025
ISSN
0022-3263
Publisher
American Chemical Society
Start Page
8020
End Page
8025
Journal / Book Title
Journal of Organic Chemistry
Volume
83
Issue
15
Copyright Statement
© 2018 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Organic Chemistry, after peer review and technical editing by the publisher. To access the final edited and published work see https://dx.doi.org/10.1021/acs.joc.8b00859
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000441112900043&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Physical Sciences
Chemistry, Organic
Chemistry
MAGNETIC-RESONANCE SPECTRA
ARYLBORONIC ACIDS
BORONIC ACIDS
BASIS-SETS
BORYLATION
SPECTROSCOPY
ACTIVATION
CATALYSIS
EXAMPLE
ESTERS
Publication Status
Published
Date Publish Online
2018-05-22