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采用量子化学半经验AM1方法,分别对[CMIM]+(1,3二-甲基咪唑离子)、[C2MIM]+(1-甲基-3-乙基咪唑离子)、[C4MIM]+(1-甲基-3-丁基咪唑离子)、[C6MIM]+(1-甲基-3-己基咪唑离子)和硝基苯,以及它们1∶1复合物构象进行优化,在此基础上以DFT(B3LYP/6-31+G)计算它们的单点能,从获得的几何结构参数、电荷布居、前线轨道能量和结合能等方面探讨复合物形成时的相互作用.结果表明,硝基苯在离子液体中的扩散系数与复合物的结合能和LUMO轨道能量具有良好的二元相关性.
Using semi-empirical quantum chemical method (AM1), we investigated the effect of [CMIM] + (1,3-dimethylimidazolium ion), [C2MIM] + (1-methyl-3-ethylimidazolium ion), [C4MIM] + -methyl-3-butylimidazolium ion), [C6MIM] + (1-methyl-3-hexylimidazolium ion) and nitrobenzene and their 1: 1 complex conformations were optimized based on DFT (B3LYP / 6-31 + G) were used to calculate the single point energy. The interaction between the complex formation and the geometry parameters, charge population, frontier orbital energy and binding energy were discussed. The results showed that nitrobenzene The diffusion coefficient in the ionic liquid has good binary correlation with the binding energy of the complex and LUMO orbital energy.