Multiple pathways for C–H cleavage in cationic Cp*Rh(iii)-catalyzed C–H activation without carboxylate assistance: a computational study

Abstract

DFT calculations uncovered multiple pathways for C–H cleavage in cationic Cp*Rh(III)-catalyzed C–H functionalization of different precursors under carboxylate-free conditions, in which the heteroatom-containing solvent, reactant, product, or even trace water could be possibly involved as a proton acceptor, assisting the C–H bond cleavage via an outer sphere CMD transition state.