甲基三氯硅烷水解反应机理的密度泛函研究

Density functional theory study on the mechanism of hydrolysis reaction for methyltrichlorosilane

采用量子化学密度泛函方法研究了甲基三氯硅烷的结构性质和水解反应机理,发现水的O原子进攻Si原子取代Cl原子的同时,水的另一个H原子逐渐与Cl结合形成相应的羟基硅烷和HCl.甲基三氯硅烷水解按亲核取代——消除的协同反应机理完成.

The structural property and the mechanism of hydrolysis of methyltrichlorosilane are studied by DFT method. It is found that the O atom of water combines with Si atom automatically at＇the same time of H atom in the water combining with Cl atom. The active energy is comparatively low, being 49. 566 6 kJ/mol. The calculation results indicate the hydrolysis reaction of methyltrichlorosilane processes according to the nucleophilic substitution-cooperative elimination reaction mechanism.