烷基咪唑六氟磷酸离子液体结构与性质的关系研究

On the Structure and Properties of 1-alkyl-3-methylimidazolium Hexafluorophosphates C_nmim PF₆ Ionic Liquids

摘要: 应用B3LYP/6-31+G(d, p)方法研究了气相状态下PF₆^-阴离子与Mmim⁺、Emim⁺、Pmim⁺、Bmim⁺、Vmim⁺、Hmim⁺阳离子形成的离子液体Mmim PF₆、Emim PF₆、Pmim PF₆、Bmim PF₆、VmimPF₆、Hmim PF₆的平衡几何结构，分析阴阳离子及其构成离子液体分子的电荷分布，阴阳离子的结合方式及其相互作用，并将这些信息与离子液体的熔点、密度、黏度等性质进行了关联，得到了较好的关联度.

Abstract: This paper studies the ionic liquids such as Mmim PF₆, Emim PF₆, Pmim PF₆, VmimPF₆, Bmim PF₆, and Hmim PF₆, by the density functional theory at B3LYP/6-31+G (d, p) level. The geometry structure, IR spectra, charge distributions of anions and ionic liquids as well as the interactions between cation and anions of ionic liquids are obtained and analyzed. The structure information is correlated to the properties of ionic liquids, and reasonable linear correlations can be found for those ionic liquids.