Theoretical Investigation on Functionalization of Alkanes by a Rhodium Complex Catalyst

A theoretical study has been carried out for the detailed mechanism of Rh-catalyzed alkane borylation reaction with the density functional methods of B3LYP and B3PW91 and the MP2 methods. The pathway of the reaction has been shown to proceed via two steps: (a) formation of the reactive boryl intermediate; (b) C−H bond activation and B−C bond formation. Although the geometries and energetics derived from the three methods differ dramatically, they give a consistent prediction of the preference of the oxidative addition and reductive elimination pathway for the alkane functionalization by the Rh-complex catalyst.