二氯卡宾与苯环加成反应机理的量化研究  

Quantum Chemical Study on the Cycloaddition Reaction of Dichlorocarbene and Benzene

作　　者：李秉朝[1] 武卫荣[1] 

机构地区：[1]济宁学院化学系,山东曲阜273155

出　　处：《温州大学学报（自然科学版）》2007年第5期7-10,共4页Journal of Wenzhou University(Natural Science Edition)

摘　　要：用限制的Hartree-Fock从头算分子轨道理论研究了单重态二氯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:(I)两反应物(R1+R2)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5.70 kJ mol-1;(II)复合物(CM)经过渡态(TS)异构化为产物(P),其势垒为78.93 kJ mol-1.The mechanism of cycloaddition reaction between singlet dichlorocarbene and benzene has been investigated by using ab initio MO theory of the restricted Hartree-Fock with HF/3-21G^＊ method. The geometrical parameters, vibrational frequencies and energies have been calculated for the involved stationary points on the potential energy surface . The results show that this reaction proceeds via two steps： （Ⅰ） Two reactant first form a compound （CM）, which is a free energy barrier The Compound （CM） isomerizes to a product （P） via a transition 78.93 kJ·mol^-1. exotheromal reaction of 5.70 kJ·mol^-1 state （TS）, in which the energy barrier is

关 键 词：二氯卡宾 苯 环加成反应 势能面 

分 类 号：O641[理学—物理化学]