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

Abstract The insertion reaction of lithofluorosilylenoid H 2 SiLiF with H 2 , H 2 SiLiF+H 2  → SiH 4 +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 (Δ H and Δ G ) in thermodynamic functions, equilibrium constant K ( T ), and factor A and reaction rate constant k in Eyring transition state theory were calculated.