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.

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., Whiting, A., & 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
• Public URL: https://durham-repository.worktribe.com/output/1325809