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烷基咪唑六氟磷酸离子液体结构与性质的关系研究
  • 期刊名称：有色金属科学与工程
  • 时间：0
  • 页码：3-10
  • 分类：O641[理学—物理化学;理学—化学]
  • 作者机构：[1]昆明理工大学冶金与能源工程学院,昆明650093
  • 相关基金：国家自然科学基金资助项目（50564006）; 云南省自然科学基金重点项目（2005E0004Z）; 云南省教育厅青年科学研究基金重点项目（07Z40082）; 昆明理工大学人才培养项目（200716）; 教育部国家大学生创新性实验计划项目（091067405）
  • 相关项目：活泼金属电沉积的离子液体设计及基础研究
作者： 田国才|李亚东|焦志良|
关键词： 离子液体, 烷基咪唑六氟磷酸盐, 几何结构, 密度泛函理论, 结构与性质的关系, ion liquid, 1-alkyl-3-methylimidazolium Hexafluorophosphates [Cnmim] PF6 , geometrical structure, density functional theory, relationship between structure and propertie
中文摘要：

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,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.

英文摘要：

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 to the properties of ionic liquids, and reasonable linear correlations can be found for those ionic liquids.

同期刊论文项目
活泼金属电沉积的离子液体设计及基础研究
期刊论文 33 会议论文 10 获奖 5 专利 3
用离子液体电解精炼铝的研究
期刊论文 18 会议论文 3
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