| 金属-苯配合物的密度泛函理论研究 |
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| 引用本文： | 叶剑霞.金属-苯配合物的密度泛函理论研究[J].曲阜师范大学学报,2000,26(3). |
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| 作者姓名： | 叶剑霞 |
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| 作者单位： | 曲阜市教师进修学校!273165，山东省曲阜市 |
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| 摘 要： | 用密度泛函理论 (DFT/BLYP)在 6 - 31G基组水平上研究了金属原子 -苯与离子 -苯配合物的气相电子转移过程 ,得到了M(Li,Na,Mg) -C6H6和M -C6H6络合物以及它们之间电子转移过程中的先驱络合物的最优几何构型和电子结构 .同时利用线性坐标确定了过渡态的结构 .结果表明 :DET方法计算得到的单体即原子 (离子 ) -苯的构型同MP2结果较为一致 .通过分析过渡态及单体的原子上的电荷分布 ,对电子转移的反应机理进行了探讨 ,给出了反应活化能及电子转移反应的耦合矩阵元 ,并进一步计算出了反应的速率常数
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| 关 键 词： | 密度泛函理论 电子转移反应 先驱络合物 过渡态 |
ELECTRON TRANSFER REACTION MECHANISM BETWEEN M-C6H6 AND M+-C6H6 COMPLEXES |
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| YE Jian-xia.ELECTRON TRANSFER REACTION MECHANISM BETWEEN M-C6H6 AND M+-C6H6 COMPLEXES[J].Journal of Qufu Normal University(Natural Science),2000,26(3). |
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| Authors: | YE Jian-xia |
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| Abstract: | DFT/BLYP method is used theoretically to investigate the electron transfer(ET) reactions between M(Li,Na,Mg)-C 6H 6 and M -C 6H 6 complexes in the gas phase. The geometry optimization of the metal-benzene complexes and the encounter state in the process of ET reaction performed at 6-31G basis set level. It shows that there are relatively strong interactions between them. Additionally, the geometry of transition state is also obtained with the linear coordinate method. Also the activation energy, the coupling matrix element and the rate constant of the ET reaction are calculated. |
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| Keywords: | Density functional theory Electron transfer reaction Encounter complex Transition state |
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