二氟锗烯与乙烯环加成反应的机理  

Law of Cyclic Addition Between Difluorogermylene and Ethylene

作　　者：廉贞霞[1] 卢秀慧[1] 

机构地区：[1]济南大学化学化工学院,山东济南250022

出　　处：《济南大学学报（自然科学版）》2011年第3期239-242,共4页Journal of University of Jinan(Science and Technology)

基　　金：国家自然科学基金(20973084)

摘　　要：用二阶微扰和密度泛函理论研究单重态F2C=Ge:与C2H4环加成反应机理,采用MP2/6-31G*和B3LYP/6-31G*方法计算势能面上驻点的构型参数、振动频率和零点能;利用CCSD(T)//MP2/6-31G*和CCSD(T)//B3LYP/6-31G*计算各构型的能量;利用CCSD(T)//MP2得到单线态F2C=Ge:与C2H4环加成反应的势能面,在常温常压下,单线态F2C=Ge:与C2H4的环加成无势垒放热反应生成三元环中间体INT,放出能量为29.5 kJ.mol-1。The law of cyclic addition between singlet difluorogermylene and ethylene has been investigated with MP2/6-31G＊ and B3LYP/6-31G＊ methods,including geometry optimization,vibration analysis and zero-point energy for the involved stationary points on the potential energy surface.Energies for the involved configurations are calculated by CCSD（T）//MP2/6-31G＊ and CCSD（T）//B3LYP/6-31G＊ methods,respectively.On the basis of the surface energy profile obtained with CCSD（T）//MP2/6-31G＊ method for the cyclic addition between singlet difluorogermylene and ethylene,it can be predicted that cyclic addition between singlet difluorogermylene and ethylene is a barrier-free exothermic reaction of 29.5 kJ/mol of a three-member ring intermediate INT.

关 键 词：F2C=Ge: 环加成反应 二阶微扰理论 势能面 

分 类 号：O621.13[理学—有机化学]