Abstract

Rh-catalyzed C–H bond functionalization can construct the C–heteroatom bonds by selecting substrates that contain heteroatoms. Despite the dominance of Rh-catalyzed C–C bond formation through C–H activation, Rh-catalyzed C–X (X = N, O, halide, B, Si) bond formation reactions through C–H bond functionalization have also been well developed and studied theoretically in detail recently. In this chapter, the theoretical studies of Rh-catalyzed C–H bond activation and C–O bond, C–N bond, C–halide bond, C–B bond, and C–Si bond formation were discussed. This volume provides valuable insight into the mechanism and the origin of the regio- and stereoselectivity for these Rh-catalyzed C–H bond activation reactions.

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