Rzepa, HS;
Arkhipenko, S;
Wan, E;
Sabatini, MT;
Karaluka, V;
Whiting, A;
Sheppard, TD;
(2018)
An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds.
Journal of Organic Chemistry
, 83
(15)
pp. 8020-8025.
10.1021/acs.joc.8b00859.
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Abstract
Copyright © 2018 American Chemical Society. 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.
| Type: | Article |
|---|---|
| Title: | An Accessible Method for DFT Calculation of 11B NMR Shifts of Organoboron Compounds |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.joc.8b00859 |
| Publisher version: | https://doi.org/10.1021/acs.joc.8b00859 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences UCL > Provost and Vice Provost Offices > School of Life and Medical Sciences > Faculty of Population Health Sciences > UCL GOS Institute of Child Health UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10050301 |
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