烷基咪唑四氟硼酸盐离子液体的量子化学研究  

Quantum Chemical Study of Alkyl Imidazolium Tetrafluoroborate Ionic Liquids

作　　者：赵继阳[1] 丁爱芳[1] 

机构地区：[1]南京晓庄学院科研处,江苏南京211171

出　　处：《南京晓庄学院学报》2009年第6期58-62,共5页Journal of Nanjing Xiaozhuang University

基　　金：江苏省高校自然科学基金(09KJD150013)资助项目

摘　　要：采用量子化学密度泛函B3LYP方法,在6-31+G*计算水平上研究了三种离子液体[Mim][BF4]、[Mmim][BF4]和[Emim][BF4]在气相模型下的离子对结构.经振动分析得到了离子对的红外光谱.计算结果表明,离子对中存在氢键弱相互作用.运用Counterpoise方法消除基组重叠误差,得到阴阳离子间的相互作用能,发现平均氢键键长和相互作用能顺序一致.The density functional theory(B3LYP method) was used to optimize the stable structure of the three ionic liquids , and at the level of 6-31+G basis set in gas phase.IR spectra were obtained through the vibrational analysis.The computational results show that there exist weak hydrogen bonding interactions between the cation and the anion.Using counterpoise correction method to estimate the basis set superposition error,the interaction energies between the cations and anions were obtained.The average length o...

关 键 词：离子液体 量子化学 相互作用能 基组重叠误差 

分 类 号：O621.13[理学—有机化学]