 The mechanistic study of the palladium-catalyzed "meta"-selective C–H bond activation with a nitrile-containing template was done by Yu, Wu, Houk and their co-workers.The DFT calculations suggest that the regioselectivity is achieved in the C–H activation step, which is the rate-determining step.It proceeds via a concerted metalation-deprotonation (CMD) pathway, which means that palladation and deprotonation of the C–H bond happen at the same time.