Title

Theoretical investigation into the palladium-catalyzed silaboration of pyridines

RIS ID

95173

Publication Details

Ariafard, A., Tabatabaie, E. S., Monfared, A. T., Assar, S. H. A., Hyland, C. J. T. & Yates, B. F. (2012). Theoretical investigation into the palladium-catalyzed silaboration of pyridines. Organometallics, 31 (5), 1680-1687.

Abstract

The palladium-catalyzed silaboration of pyridines has been investigated with the use of density functional theory. The results predict a very interesting dearomatization step in the reaction mechanism which is surprisingly facile due to the formation of a very strong covalent bond between nitrogen and boron in the product. Our calculations show that the regioselectivity of the final product is governed by a mixture of electronic and steric effects, and our predicted outcomes are in agreement with the experimental results.

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Link to publisher version (DOI)

http://dx.doi.org/10.1021/om2008106