Computational Exploration of Ru-Catalyzed C–H Bond Activation and Functionalization Reactions (A Review)

Ru-catalyzed C–H bond activation and functionalization have emerged as important topics because they have resulted in remarkable progress in organic synthesis. Both theoretical and experimental studies of their mechanisms are crucial for the design of catalysts and reactions. In this review, a mechanistic view of the Ru-mediated C–H bond cleavage step is given to reveal the C–H bond activation modes, including oxidative addition (OA), concerted metalation and deprotonation (CMD), base-assisted internal electrophilic substitution (BIES) and metathesis. In this process, directing groups play an extremely important role in determining the reactivity of the C–H bond. The C–H bond activation generally leads to the formation of a Ru–C bond, which is further functionalized in the subsequent steps.