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2pz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.
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.
出处
《分子科学学报》
CAS
CSCD
2006年第5期306-311,共6页
Journal of Molecular Science
基金
国家自然科学基金资助项目(29734130)
中国石油天然气集团公司中青年创新基金资助项目(03E7017)
北京市教委共建项目资助项目(XK114140479)
关键词
离子液体
几何构型
密度泛函
阴离子
阳离子
ionic liquid
geometry structure
density functional theory
cations
anions
