歧化制备二甲基二氯硅烷的理论研究

Theorotic Study on the Preparation of Dichlorodimethylsilane by Redistribution

一甲基三氯硅烷、三甲基氯硅烷歧化生成二甲基二氯硅烷为一协同过程,系吸热反应.给出了反应途径IRC曲线及关键原子间距沿IRC的变化曲线.经振动分析校正(MP2/6-31G )后的反应热为-22.8372kJ·mol-1,活化能为331.7649kJ·mol-1.MP2/6-31G 和B3LYP/6-31G 方法的计算结果是一致的.

The redistribution of trichloromethylsilane and chlorotrimethylsilane are studied, is a cooperation process and an endothermic reaction. The IRC reaction process curve is also shown. The reaction heat is -22.837 2 kJ·mol^(-1), the activation energy is 331.764 9 kJ·mol^(-1), adjusted by vibration zero-point energy. The curves of varieties of key atomic distances along IRC pathway are also obtained. The results calculated by MP2/6-31G~* and B3LYP/6-31G~* make the same conclusions.