摘要
The cracking mechanism of 1,1,2-trichloro-1,2,2-trimethyldisilane catalyzed by aluminum chloride is investigated by DFT and MP2 methods. The reactants decompose in two ways, which are competing response. The reaction pathways are both by three steps. And the two reaction channels were both exothermic reaction. The heat of the overall reaction was -293.372 kJ·mo^-1. The rate determining steps are the third and first steps, respectively. The Standard Gibbs Free Energy Change is the same, -297.55 kJ·mo^-1. The Standard Equilibrium Constant is 1.354 ×^1052. The theoretical productivity is high under normal temperature and pressure. The theoretical results agreed well with the experimental data.
The cracking mechanism of 1,1,2-trichloro-1,2,2-trimethyldisilane catalyzed by aluminum chloride is investigated by DFT and MP2 methods. The reactants decompose in two ways, which are competing response. The reaction pathways are both by three steps. And the two reaction channels were both exothermic reaction. The heat of the overall reaction was -293.372 kJ·mo^-1. The rate determining steps are the third and first steps, respectively. The Standard Gibbs Free Energy Change is the same, -297.55 kJ·mo^-1. The Standard Equilibrium Constant is 1.354 ×^1052. The theoretical productivity is high under normal temperature and pressure. The theoretical results agreed well with the experimental data.
基金
Supported by the National Natural Science Foundation of China (21163005 and 31160187)
