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Theoretical investigation into the palladium-catalyzed silaboration of pyridines
journal contribution
posted on 2023-05-17, 15:05 authored by Alireza AriafardAlireza Ariafard, Tabatabaie, ES, Monfared, AT, Assar, SHA, Hyland, CJT, Brian YatesBrian YatesThe 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.
History
Publication title
OrganometallicsVolume
31Issue
5Pagination
1680-1687ISSN
0276-7333Department/School
School of Natural SciencesPublisher
Amer Chemical SocPlace of publication
1155 16Th St, Nw, Washington, USA, Dc, 20036Rights statement
Copyright 2012 American Chemical SocietyRepository Status
- Restricted