An Accessible Method for DFT Calculation of ¹¹B NMR Shifts of Organoboron Compounds

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.