Mechanistic study of the ligand controlled regioselectivity in iridium catalyzed C-H borylation of aromatic imines.

ABSTRACT: As a major challenge in C-H borylation, how to control the selectivity has attracted lots of attention, however, the related mechanistic information still needs to be uncovered. Herein, density functional theory (DFT) has been used to study the mechanism for the ligand controlled regioselectivity in the iridium-catalyzed C-H borylation of aromatic imines, which is inspired by experimental observations (R. Bisht, B. Chattopadhyay, J. Am. Chem. Soc., 2016, 138, 84-87). The proposed Ir(i)-Ir(iii) catalytic cycle includes (i) the oxidative addition of the C-H bond to iridium(i); (ii) the reductive elimination of a C-B bond; (iii) the oxidative addition of B₂pin₂ to an iridium(i) hydride complex; and (iv) the reductive elimination of a B-H bond. The oxidative

SUBMITTER: Liu Y 

PROVIDER: S-EPMC9088018 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature