氯化烷基季铵盐离子液体结构性质的密度泛函计算

Calculation of structure of alkylamine chloroaluminates molten salts by density function theory

采用密度泛函方法计算了氯化烷基季铵盐离子液体中阴阳离子的几何构型、净电荷、振动频率和结合能等。结果表明,阳离子的最低未占有轨道(LUMO)主要由氢和氮原子的s轨道所贡献,Cl4-的最高占有轨道(HOMO)主要由氯原子的2p轨道所贡献。烷基季铵盐阳离子的LUMO与阴离子的HOMO相互作用形成离子液体。

The geometry structures, net charge, frequency and combination energy of alkylamine chloride ionic liquids were calculated successfully by density function theory （DFT）. The results show that the lowest unoccupied molecular orbitals （LUMO） of cations are contributed by s orbitals of hydrogen and nitrogen atoms. The highest Unoccupied molecular orbitals （HOMO） of Cl4^- are contributed by 2p orbitals ofchlorine atom. The LUMO of cations interact with the HOMO of anions to form ionic liquid molecules.