Computational insights into Ir(iii)-catalyzed allylic C–H amination of terminal alkenes: mechanism, regioselectivity, and catalytic activity

Computational studies on Ir(iii)-catalyzed intermolecular branch-selective allylic C-H amination of terminal olefins with methyl dioxazolone have been carried out to investigate the mechanism, including the origins of regioselectivity and catalytic activity difference. The result suggests that the reaction proceeds through generation of active species, alkene coordination, allylic C-H activation, decarboxylation, migratory insertion, and...