摘要
用量子化学方法研究了双硅烷１，２－氢迁移热分解。全参量优化了反应物及产物的平衡几何构型，找到了反应途径，获得了过渡态，并对过渡态进行了振动分析，活化能的计算值与实验值一致，从理论上证明了双硅烷通过１。
MNDO method has been employed to study reaction pathways and to optimize structure of reactant,product and transition state for disilylene pyrolysis. That reaction of disilylene pyrolysis is performed via 1,2 hydrogen shifts has been shown theoritically.
出处
《合成化学》
CAS
CSCD
1996年第1期57-60,共4页
Chinese Journal of Synthetic Chemistry
关键词
双硅烷
热分解
反应途径
过渡态
Disilylene, Pyrolysis, MNDO method, Reaction pathway, Transition state.
