Theoretical investigation into the palladium-catalyzed silaboration of pyridines

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Organometallics, ISSN: 0276-7333, Vol: 31, Issue: 5, Page: 1680-1687

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Alireza Ariafard; Elham S. Tabatabaie; Ali T. Monfared; Shirin H. A. Assar; Christopher J. T. Hyland; Brian F. Yates
American Chemical Society (ACS); American Chemical Society
Chemistry; Medicine and Health Sciences; Social and Behavioral Sciences
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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. © 2012 American Chemical Society.