Theoretical study on the oxidative addition of methyl fluoride to Ru+

CASSCF–MRMP2 calculations have been carried out to analyze the interaction of the CH3F molecule with Ru+. Potential energy curves for the electronic states emerging from the three low-lying states of the reactants were calculated for different approaching modes of the fragments. Whereas no favorable channels were detected for the insertion of the cation into the C–H bond of fluoromethane, stable products for the oxidative addition of the C–F bond of this molecule to Ru+ were obtained for all the electronic channels investigated. The asymptote corresponding to the fluorine abstraction products Ru–F+ + CH3 is above the ground state energy of the reactants.