Origin of regioselectivity of Ni-catalyzed N-butenyl-substituted imidazolium salt annulation reaction: A theoretical study

► We performed mechanistic study on Ni-catalyzed N-butenyl imidazolium annulation. ► Oxidative addition-coordination-reductive elimination is the most favored pathway. ► The direct reductive elimination step is the rate limiting step. ► The origin of the observed regioselectivity is related to the coordination step.