离子液体中硝基苯的扩散系数与量子化学参数的相关研究

A study on the correlation of diffusion coefficients of nitrobenzene in ionic liquids with quantum chemical parameters

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.

For nitrobenzene, [ CMIM ] ＋, [ C2MIM] ＋, [ C4MIM ] ＋, [ C6 MIM ] ＋, and their complexes, their geometry configurations were optimized by AM1 semi-empirical method. On the bascs of optimized configurations, the single point energies for all substances were calculated at the DFT/B3LYP/6 - 31 ＋ G level. The structural parameters, the Mulliken net charges, the frontier orbital energies and the binding energies, the interactions between nitrobenzene and ionic liquids were investigated in nitrobenzene and ionic liquid complexes. It was found that the diffusion coefficients of nitrobenzene in ionic liquids are well correlated with the binding energy and LUMO orbital energy of the nitrobenzene and ionic liquid complexes.