手机知网 App
24小时专家级知识服务
打 开
手机知网|搜索

Electron Transfer Reaction between M-C_6H_6 and M~+-C_6H_6 Complexes in the Gas Phase: Density Functional Theory Study


  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.……   
[关键词]:M-C_6H_6 complex;density functional theory;rate constant.
[文献类型]:期刊
[文献出处]: 《Chinese Chemical Letters2000年03期