摘要
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.
出处
《分子科学学报》
CAS
CSCD
北大核心
2009年第2期121-126,共6页
Journal of Molecular Science
基金
中国石油大学(北京)重质油国家重点实验室资助项目
关键词
甲基三氯硅烷
水解反应机理
量子化学
methyhrichlorosilane
mechanism of hydrolysis reaction
quantum chemistry
