Citation: Ai Ping FU, Dong Mei DU, Zheng Yu ZHOU. Electron Transfer Reaction between M-C₆H₆ and M⁺-C₆H₆ Complexes in the Gas Phase:Density Functional Theory Study[J]. Chinese Chemical Letters, ;2000, 11(3): 219-222. shu

Electron Transfer Reaction between M-C₆H₆ and M⁺-C₆H₆ Complexes in the Gas Phase:Density Functional Theory Study

a Department of Chemistry, Qufu Normal University, Shandong, Qufu 273165;
b State Key Laboratory Crystal Materials Shandong University, Shandong, Jinan 250100

Received Date: 2 July 1999

Fund Project: This work was supported by the Natural Science Foundation of Shandong Province, the National Key Laboratory Foundation of Crystal Material and the National Natural Science Foundation of China (2967305).

DFT/BLYP method is used to theoretically investigate the electron transfer (ET) reactions between M (Li,Na,Mg)-C₆H₆ and M⁺-C₆H₆ 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.
- M-C₆H₆ complex,
- density functional theory,
- rate constant
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