Computational exploration of Pd-catalyzed C-H bond activation reactions

Quantum chemistry is widely used to the mechanistic studies of organic and organometallic reactions. In this Review, we described the various mechanisms of palladium-catalyzed C-H bond activation reactions, including oxidative addition, sigma-bond metathesis, 1,2-addition, electrophilic aromatic substitution, concerted metalation-deprotonation (CMD), and Heck-type mechanism. The different CMD models with acetate as the base, with amidate as the base, and with the bimetallic complex are also highlighted.