卡宾与苯环加成反应机理的理论研究  

Theoretical Study on the Mechanism of the Cycloaddition Reaction Between Carbene and Benzene

作　　者：武卫荣[1] 王玉芝[2] 于海滨[1] 张萌[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 [2]济南舜耕中学化学教研室,山东济南250002

出　　处：《济南大学学报（自然科学版）》2005年第2期110-112,共3页Journal of University of Jinan(Science and Technology)

基　　金：山东省自然科学基金资助项目(Y2002B07)

摘　　要：用限制的Hartree-Fock从头算分子轨道理论研究了单重态卡宾与苯的环加成反应机理,采用HF/3-21G方法计算了势能面上各驻点的构型参数、振动频率和能量。结果表明,该反应途径由两步组成(1)两反应物首先生成一复合物(CM),它是一无势垒的放热反应,放出的能量为9.77kJ·mol-1;(2)CM经过渡态(TS)异构化为产物P,其势垒为14.99kJ·mol-1。The mechanism of cycloaddition reaction between singlet carbene and benzene has been investigated by using ab initio MO theory of the restricted Hartree-Fock.With HF/3-21G* method,the geometry optimization,vibration frequency and energy have been calculated for the involved stationary points on the potential energy surface. The results show that this reaction proceeds via two steps:(1)two reactant form a compound(CM), which is an exothermal reaction of 9.77?kJ·mol^-1 without energy barrier.(2)compound(CM) isomerizes to products (P) via transition states (TS),in which the energy barrier is 14.99?kJ·mol^-1 .

关 键 词：卡宾 苯 环加成反应 势能面 

分 类 号：O641[理学—物理化学]