Rationalizing the Regioselectivity of Azolation of Benzylic C–H Bonds under Photoredox Catalysis.

This article discusses the challenges and importance of selectively functionalizing C-H bonds in organic molecules, particularly C(sp3)-H bonds. The authors focus on the azolation of benzylic C-H bonds under photoredox catalysis and aim to understand the reaction mechanism and regioselectivity. Through a computational study using density functional theory, they investigate the full photoredox catalytic cycle and characterize the steps involved in the reaction. The study provides insights into the origins of regioselectivity and contributes to the understanding of C-H azolation within photoredox systems. [Extracted from the article]