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DFT studies on Ir( iii )-catalyzed 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.

rsc advances

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

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