摘要
用量子化学理论方法研究了硅杂环丙烯单重态的异构化反应.结果表明:该异构化反应的过渡态为三元环结构,该反应为氢迁移反应;反应的势垒高度为276.67kJ·mol^(-1)[MP2/6-31G(d)].通过内禀反应坐标(IRC)计算,获得了沿反应途径的势能剖面.
The isomerization of singlet silacyclopropene has been studied by using MP2 method of quantum chemistry with 6 - 31G(d) basis set.The transition state for this reaction has been found to be a 3- membered ring, and the intrinsic reaction coordinate(IRC) calculation has been performed. Thebarrier height is 276.67kJ ·mol-1 and the released energy is 41.40kJ· mol-1. The relative structure data of the reactant,the transition state and the product are given.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1998年第12期1180-1183,共4页
Acta Chimica Sinica
基金
国家自然科学基金资助课题(29473106)
