| Electron transfer NO_2~++NO→NO_2+NO~+ in aromatic nitration |
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| 引用本文： | 李象远,何福城.Electron transfer NO_2~++NO→NO_2+NO~+ in aromatic nitration[J].中国科学B辑(英文版),1997(5). |
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| 作者姓名： | 李象远 何福城 |
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| 作者单位： | Department of Applied Chemistry，Sichuan Union University，Chengdu 610065，China，Department of Applied Chemistry，Sichuan Union University，Chengdu 610065，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China |
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| 摘 要： | A simple model for computing the electron transfer rate constant of a cross-reaction has been proposed in the framework of semiclassical theory and employed to investigate the electron transfer system NO2+/NO.The encounter complex of electron transfer NO2++NO→NO2+NO+has been optimized at the level of UHF/6-31G.In the construction of diabatic potential energy surfaces the linear coordinate was used and the kinetic quantities,such as the activation energies and the electron transfer matrix elements,have been obtained.For comparison,the related self-exchange reation systems NO2+/NO2 and NO+/NO were kinetically investigated.The calculated activation energies for the electron transfer reactions of systems NO2+/NO,NO2+/NO2,and NO+/NO are 81 4,128.8,and 39.8kJ mol-1,respectively With the solvent effect taken into account,the contribution of solvent reorganization to the activation energy has been estimated according to the geometric parameters of the transition states.The obtained rate constants show that the
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