Emim-R离子液体气相结构与光谱的密度泛函理论研究  

DFT study on the structure and spectrum of Emim-R ionic liquids

作　　者：田国才[1] 华一新[1] 刘洪学[1] 

机构地区：[1]昆明理工大学材料与冶金工程学院,云南昆明650093

出　　处：《计算机与应用化学》2008年第2期169-173,共5页Computers and Applied Chemistry

基　　金：国家自然科学基金项目(50564006);云南省自然科学基金重点项目(2005E0004Z);云南省教育厅科学研究基金重点项目(07Z40082);昆明理工大学人才培养项目资助(2007-16)

摘　　要：应用B3LYP/6-31G(d)方法研究了气相状态下一系列复杂阴离子BF_4^-、AlCl_4^-、PF_6^-、NO_3^-、CF_3COO^-、CF_3SO_3^-、HSO_4^-及其与阳离子[Emim^+]形成的离子液体[Emim]BF_4、[Emim]AlCl_4、[Emim]PF_6、[Emim]CF_3COO、[Emim]CF_3SO_3、[Emim] HSO_4、[Emim]NO_3的结构和红外光谱,分析了阴阳离子的结合方式及其相互作用。[Emim]BF_4和[Emim]PF_6的计算结果与前人的计算结果及实验观测值符合得较好。研究发现含有O原子的阴离子与阳离子的相互作用比其它的阴离子都强,其中NO_3最强。Ionic liquids which are liquids composed completely of anions and cations at ambient temperature. They have many attractive properties, and have been widely and successfully applied many fields. Science the structural properties are the key points to understanding the thermodynamic, dynamic, and other properties of ionic liquids, it is very important to understand the structural properties of ionic liquids. In the paper, a series of complex anions such as BF4^- , AlCl4^- , PF6^- ,NO3 , CF3COO^- ,CF3SO3^- and HSO4^- and the ionic liquids formed by these anions and 1-ethyl-3-methylimidazolium are studied by the density functional theory at B3LYP/6-31G（d） level. The geometry structure, IR spectra of anions and ionic liquids as well as the interactions between cation and anions of ionic liquids are obtained and analyzed. The calculated results for Emim BF4 and Emim PF6 agree well with the experimental results. It is found that the interactions between cation and anions are stronger for the anions with oxygen atoms than others, the strongest one is NO3.

关 键 词：Emim-R离子液体 几何结构 红外光谱 密度泛函理论 

分 类 号：O641[理学—物理化学]