| 二氟锗烯与乙烯环加成反应的机理 |
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| 引用本文： | 廉贞霞,卢秀慧.二氟锗烯与乙烯环加成反应的机理[J].济南大学学报(自然科学版),2011,25(3):239-242. |
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| 作者姓名： | 廉贞霞 卢秀慧 |
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| 作者单位： | 济南大学,化学化工学院,山东,济南,250022 |
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| 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F2...
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| 关 键 词： | F2C＝Ge: 环加成反应 二阶微扰理论 势能面 |
Law of Cyclic Addition Between Difluorogermylene and Ethylene |
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| LIAN Zhen-xia,LU Xiu-hui.Law of Cyclic Addition Between Difluorogermylene and Ethylene[J].Journal of Jinan University(Science & Technology),2011,25(3):239-242. |
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| Authors: | LIAN Zhen-xia LU Xiu-hui |
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| Institution: | LIAN Zhen-xia,LU Xiu-hui (School of Chemistry and Chemical Engineering,University of Jinan,Jinan 250022,China) |
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| Abstract: | 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 b... |
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| Keywords: | difluorogermylene cyclic addition second-order perturbation theory potential energy surface |
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