The influence of NHCs on C–Si and C–C reductive elimination: a computational study of the selectivity of Ni-catalyzed C–H activation of arenes with vinylsilanes

Abstract

Density functional theory calculations were performed to investigate the mechanism and origins of the NHC-controlled selectivity of Ni-catalyzed C–H activation of arenes with vinylsilanes. The key to the selectivity is the different impacts of NHCs on the C–Si/C–C reductive elimination of the square-planar/T-shaped intermediate.