| 二氯卡宾与苯环加成反应机理的量化研究 |
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| 引用本文： | 李秉朝,武卫荣. 二氯卡宾与苯环加成反应机理的量化研究[J]. 温州大学学报(自然科学版), 2007, 28(5): 7-10 |
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| 作者姓名： | 李秉朝 武卫荣 |
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| 作者单位： | 济宁学院化学系,山东曲阜,273155 |
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| 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.
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| 关 键 词： | 二氯卡宾 苯 环加成反应 势能面 |
| 文章编号： | 1006-0375(2007)05-0007-04 |
| 修稿时间： | 2007-04-13 |
Quantum Chemical Study on the Cycloaddition Reaction of Dichlorocarbene and Benzene |
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| LI Bingchao,WU Weirong. Quantum Chemical Study on the Cycloaddition Reaction of Dichlorocarbene and Benzene[J]. Journal of Wenzhou University Natural Science, 2007, 28(5): 7-10 |
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| Authors: | LI Bingchao WU Weirong |
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| Abstract: | 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 exotheromal reaction of 5.70 kJ.mol-1.(II) The Compound(CM) isomerizes to a product(P) via a transition state(TS),in which the energy barrier is 78.93 kJ.mol-1. |
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| Keywords: | Dichlorocarbene Benzene Cycloaddition reaction Potential energy surface |
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