| Electron Transfer Reaction between M-C_6H_6 and M~ -C_6H_6 Complexes in the Gas Phase: Density Functional Theory Study |
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| 作者姓名： | Ai Ping FU Dong Mei DU Zheng Yu ZHOU |
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| 作者单位： | Department of Chemistry，Qufu Normal University，Shandong. Qufu 273165; State Key Laboratory Crystal Materials Shandong University，Shandong. Jinan 230100 |
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| 基金项目： | the Natural Science Foundation of Shandong Pro\ince，the National Kc' Laboratory' Foundation of Crustal Material，the Natio |
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| 摘 要： | Significant progress has been made in understanding the nature of the transition state andthe paths for electron transfer, especially the influences of environmental factors and themolecular properties on the electron transfer rate. These classical and semi-classical, aswell as quantum-mechanical theory, have been very successful in rationalizing severalstructure-reactivity relationships and in predicting novel features of reactivity. Thesemodels established some links between the electron tra…
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Electron Transfer Reaction between M-C6H6 and M+-C6H6 Complexes in the Gas Phase: Density Functional Theory Study |
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| Ai Ping FU,Dong Mei DU,Zheng Yu ZHOU.Electron Transfer Reaction between M-C_6H_6 and M~ -C_6H_6 Complexes in the Gas Phase: Density Functional Theory Study[J].Chinese Chemical Letters,2000,11(3). |
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| Authors: | Ai Ping FU Dong Mei DU Zheng Yu ZHOU |
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| Abstract: | DFT/BLYP method is used to theoretically 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 precursor complexes and the transition state in the process of ET reaction was performed at 6-31G basis set level. The activation energy. the coupling matrix element and the rate constant of the ET reaction are calculated at semi-quantitative level. |
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| Keywords: | M-C_6H_6 complex density functional theory rate constant |
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