An accessible method for DFT calculation of 11B NMR shifts of organoboron compounds

Rzepa, H.S.; Arkhipenko, S.; Wang, E.; Batsanov, A.S.; Sabatini, M.T.; Karaluka, V.; Whiting, A.; Sheppard, T.D.

doi:10.1021/acs.joc.8b00859

An accessible method for DFT calculation of 11B NMR shifts of organoboron compounds

Rzepa, H.S.; Arkhipenko, S.; Wang, E.; Batsanov, A.S.; Sabatini, M.T.; Karaluka, V.; Whiting, A.; Sheppard, T.D.

Authors

H.S. Rzepa

S. Arkhipenko

E. Wang

A.S. Batsanov

M.T. Sabatini

V. Karaluka

Professor Andrew Whiting andy.whiting@durham.ac.uk
Emeritus Professor

T.D. Sheppard

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 characterisation 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.

Citation

Rzepa, H., Arkhipenko, S., Wang, E., Batsanov, A., Sabatini, M., Karaluka, V., …Sheppard, T. (2018). An accessible method for DFT calculation of 11B NMR shifts of organoboron compounds. Journal of Organic Chemistry, 83(15), 8020-8025. https://doi.org/10.1021/acs.joc.8b00859

Journal Article Type	Article
Acceptance Date	May 18, 2018
Online Publication Date	May 22, 2018
Publication Date	Aug 1, 2018
Deposit Date	May 24, 2018
Publicly Available Date	May 22, 2019
Journal	Journal of Organic Chemistry
Print ISSN	0022-3263
Electronic ISSN	1520-6904
Publisher	American Chemical Society
Peer Reviewed	Peer Reviewed
Volume	83
Issue	15
Pages	8020-8025
DOI	https://doi.org/10.1021/acs.joc.8b00859

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Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of organic chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.joc.8b00859.