Structure ofH2GeFMgFand its insertion reactions withRH(R=F,OH,NH2)

Abstract

The structures of the germylenoid H2GeFMgF and its insertion reactions with RH ( R = F , OH , NH2) were studied using the DFT B3LYP and QCISD approaches for the first time. The geometries of all of the stationary points were optimized at the B3LYP/6-311+G (d, p) level of theory. And then the QCISD/6-311++G (d, p) single-point energies were calculated. The solvent effects on the geometries and insertion reactions were also computed using the PCM model. The calculated results suggested that H2GeFMgF had three equilibrium configurations, in which the p-complex structure had the lowest energy and was the most stable structure. The isomerization reactions among the three complexes had been studied. For the insertion reactions of H2GeFMgF with RH ( R = F , OH , NH2), along the potential energy surface, there were one transition state and one intermediate which connected the reactants and the products. For the three insertion reactions the mechanisms are identical. However, under the same conditions the insertion reactions should occur easily in the order of H - F > H - OH > H - NH2. The solvent effect calculations suggested the larger the solvent polarity is, the easier the reaction will be.