二氟卡宾与苯环加成反应机理的量化研究  

Quantum chemical study on the cycloaddition reaction of difluorocarbene and benzene

作　　者：武卫荣[1] 

机构地区：[1]济宁师范专科学校化学系,山东济宁273155

出　　处：《合肥工业大学学报（自然科学版）》2007年第6期750-752,共3页Journal of Hefei University of Technology：Natural Science

摘　　要：用限制的Hartree-Fock从头算分子轨道理论研究单重态二氟卡宾与苯的环加成反应机理,采用HF/3-21G*方法计算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2步组成:①两反应物(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6.35 kJ/mol;②复合物(CM)经过渡态(TS)异构化为产物(P),其势垒为199.90 kJ/mol。The mechanism of cycloaddition reaction between singlet difluorocarbene and benzene is investigated by using the ab initio molecular orbital（MO） theory of the restricted Hartree-Fock method. The HF/3-21G＊ method is used to calculate the geometrical parameters, vibrational frequencies and energy of the involved stationary points on the potential energy surface. The results show that this reaction proceeds via two steps. Firstly, the two reactants form a compound（CM）, which is an exotheromal reaction of 6.35 kJ/mol with no energy barrier. Secondly, the compound（CM） isomerizes to a product（P） via a transition state（TS）, in which the energy barrier is 199.90 kJ/mol.

关 键 词：二氟卡宾 苯 环加成反应 势能面 

分 类 号：O641[理学—物理化学]