An ab initio study on the insertion reaction of silylenoid H2SiLiF with H2

The insertion reaction of lithofluorosilylenoid H2SiLiF with H2, H2SiLiF+H2 → SiH4+LiF, has been studied by ab initio molecular orbital theory at the MP2/6-311G(d, p) level. The structures of reactants, transition state and products were fully optimized. G2(MP2) theory was used for calculations of molecular energies. The reaction path was investigated by intrinsic reaction coordinate (IRC) calculations. Based on the MP2/6-311G(d, p) calculations, harmonic frequencies of various molecules were obtained, and subsequently changes (ΔH and ΔG) in thermodynamic functions, equilibrium constant K(T), and factor A and reaction rate constant k in Eyring transition state theory were calculated.