The insertion and H 2 elimination reactions of H 2 GeFMgF germylenoid with RH (R = Cl, SH, PH 2 )

In present paper, the insertion and H 2 elimination reactions of H 2 GeFMgF germylenoid with RH (R = Cl, SH, PH 2 ) were investigated by means of B3LYP and QCISD calculation methods. One transition state and one intermediate were found along the potential energy surface in each insertion reaction, while for the H 2 elimination reactions, only one transition state was found between the reactants and products in each reaction process. Both for the insertion and H 2 elimination reactions, RH reactivity increases in the following order: H–Cl > H–SH > H–PH 2 . The insertion and H 2 elimination reactions were compared, and the results demonstrated that the H 2 elimination should be more favorable than the corresponding insertion. The solvent effects on these two types of reactions were considered. The calculated results indicated that the solvents could accelerate the reactions by reducing their barrier heights.