中文摘要：

采用量子化学密度泛函方法对N-烷基吡啶阳离子和阴离子AlCl4^-，Al2Cl7^-和Al3Cl10^-进行了全优化计算，得到了阴阳离子的几何构型和净电荷分布．计算发现，吡啶环上的电子数符合4n＋2规则，具有芳香性．吡啶阳离子的LUMO轨道主要由环上原子的2A所贡献，是反键π分子轨道．AlCl4^-，Al2Cl7^-和Al3Cl10^-的HOMO轨道主要由Cl原子的2px所贡献．推测吡啶阳离子的LUMO与阴离子的HOMO相互作用形成离子液体分子．

英文摘要：

On the basis of density functional theory （DFT） method of quantum chemistry, calculations of some N-alkylpyridinium cations and chloroaluminate anions were conducted to obtain the geometries of thses ions, the atomic net charge of AI and CI atoms and bridge CI in AlCl4^-,Al2Cl7^- and Al3Cl10^- species. The number of electrons of pyridinium cation rings obeys the 4n＋2 rule, and these cation rings possess aromaticity. The 2px orbitals made contributions to the LUMOs of cations which are anti-π molecular orbitals. The HOMOs of AlCl4^-,Al2Cl7^- and Al3Cl10^- are contributed by 2px orbitals of CI atoms. It is predicted that the LUMOs of cations interact with the HOMOs of the anions to form ionic liquid molecules.