| 二氟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,王冬梅.二氟锗烯与乙烯环加成反应的DFT计算研究[J].宝鸡文理学院学报(自然科学版),2004,24(3):187-190. |
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| 作者姓名： | 耿志远 王永成 王冬梅 |
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| 作者单位： | 西北师范大学,化学化工学院,甘肃,兰州,730070;西北师范大学,化学化工学院,甘肃,兰州,730070;西北师范大学,化学化工学院,甘肃,兰州,730070 |
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| 摘 要： | 用密度泛函理论的B3LYP方法,以6-311 G**为基组,研究了F2Ge(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,讨论了取代基对该反应的影响.
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| 关 键 词： | 二氟锗烯 环加成反应 密度泛函理论 |
| 文章编号： | 1007-1261(2004)03-0187-04 |
| 修稿时间： | 2004年4月23日 |
DFT study on the cycloaddition reaction of difluorogermylene and ethylene |
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| GENG Zhi-yuan,WANG Yong-cheng,WANG Dong-mei.DFT study on the cycloaddition reaction of difluorogermylene and ethylene[J].Journal of Baoji College of Arts and Science(Natural Science Edition),2004,24(3):187-190. |
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| Authors: | GENG Zhi-yuan WANG Yong-cheng WANG Dong-mei |
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| Abstract: | The mechanism of the cycloaddition reaction of singlet difluorogermylene and ethylene has been studied by B3LYP/6-311+G~(**) method. Rate constants and equilibrium constants for reaction F_2Ge(~1A_1)+ C_2H_4 = F_2Ge-C_2H_4(IC)= c-F_2Ge-C_2H_4(TS)= c-F_2Ge C_2H_4(PR) 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 been discussed. |
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| Keywords: | difluorogermylene cycloaddition reaction density function theory (DFT) |
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