二氟硅杂环丙烯异构化反应的理论研究

作     者：胡海泉 刘成卜 

作者机构：聊城师范学院物理系聊城252059 山东大学化学院济南250100 

出 版 物：《物理化学学报》 (Acta Physico-Chimica Sinica)

年 卷 期：1998年第14卷第4期

页      面：349-352页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：国家自然科学基金 

主　　题：二氟硅杂环丙烯 异构化 氢迁移 二氟硅甲基乙炔 

摘      要：The isomerization of singlet difluorosilacyclopropene has been studied by using abinitio method with 6-31G(d ) basis set. The transition state with a 3-member cycle of this reactionhas been obtained, and the intrmsic reaction coordmate (IRC) calculation has been *** barrier height is 421 .81 *** -1 (MP2/6-31G(d)/RHF/6-31G(d)) and the released energyis 52.75 ***- 1 (MP2/6-31G(d)/RHF/6-31G(d)). The relative structure data of the reactant,transition state and product have been given.