烷基咪唑六氟磷酸离子液体结构与性质的关系研究

来源期刊：有色金属科学与工程2010年第2期

论文作者：田国才 李亚东 焦志良

文章页码：3 - 10

关键词：离子液体曰烷基咪唑六氟磷酸盐曰几何结构曰密度泛函理论曰结构与性质的关系

Key words：ion liquid; 1-alkyl-3-methylimidazolium Hexafluorophosphates [C_nmim] PF₆ ; geometrical structure;density functional theory; relationship between structure and propertie

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、[Vmim] PF₆、[Hmim] PF₆ 的平衡几何结构袁分析阴阳离子及其构成离子液体分子的电荷分布袁阴阳离子的结合方式及其相互作用袁并将这些信息与离子液体的熔点尧密度尧黏度等性质进行了关联袁得到了较好的关联度.

Abstract: This paper studies the ionic liquids such as [Mmim] PF₆ , [Emim] PF₆ , [Pmim] PF₆ , [Vmim]PF₆ , [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.