Mechanism and Origins of Regioselecitivities of Rh-Catalyzed Alkenylation of Allylbenzenes

Rhodium-catalyzed alkenylation of allylbenzene derivatives via C-C bond activation provides an unprecedented access to alkenylation products with remarkable regioselectivities. Using DFT calculations, we elucidate the reaction mechanism and the origins of the regioselectivity.