| 二氯锗烯与乙烯环加成反应的DFT计算研究 |
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| 引用本文： | 耿志远,王永成,张伏龙.二氯锗烯与乙烯环加成反应的DFT计算研究[J].甘肃联合大学学报(自然科学版),2004,18(3):49-52. |
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| 作者姓名： | 耿志远 王永成 张伏龙 |
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| 作者单位： | 1. 西北师范大学,化学化工学院,甘肃,兰州,730070
2. 甘肃联合大学,理工学院,甘肃,兰州,730000 |
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| 基金项目： | 西北师范大学青年基金资助课题. |
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| 摘 要： | 用密度泛函理论的B3LYP方法．以6-311G^ 为基组．研究了Cl2Ge(^1A1)与C2H4环加成反应的机理。并用经典过渡态理论计算了该反应在不同温度下的反应速率常数和平衡常数，讨论了取代基对该加成反应的影响．
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| 关 键 词： | 二氯锗烯 乙烯环 加成反应 DFT计算 密度泛函理论 过渡态理论 |
| 文章编号： | 1672-691X(2004)03-0049-04 |
| 修稿时间： | 2004年2月22日 |
DFT Study on the Cycloaddition Reaction of Dichlorogermylene and Ethylene |
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| GENG Zhi-yuan,WANG Yong-cheng,ZHANG Fu-long.DFT Study on the Cycloaddition Reaction of Dichlorogermylene and Ethylene[J].Journal of Gansu Lianhe University :Natural Sciences,2004,18(3):49-52. |
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| Authors: | GENG Zhi-yuan WANG Yong-cheng ZHANG Fu-long |
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| Institution: | GENG Zhi-yuan~1,WANG Yong-cheng~1,ZHANG Fu-long~2 |
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| Abstract: | The mechanism of the cycloaddition reaction of singlet dichlorogermylene and ethylene has been studied by B3LYP/6-311G~(**) method. Rate constants and equilibrium constants for reaction (1) at various temperatures have been calculated by using statistical thermodynamics method and transition state theory. Some effect factors of substituted group on the cycloaddition reaction have also been discussed. |
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| Keywords: | dichlorogermylene cycloaddition reaction DFT |
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