关于一种新型咪唑类手性离子液体结构的理论研究  

Theoretical Studies on the Structure of a Novel Imidazolium Based Ionic Liquid with Planar Chirality

作　　者：赵继阳[1] 杜攀[2] 谢玉忠[3] 

机构地区：[1]南京晓庄学院科技处,江苏南京211171 [2]江苏教育学院化学系,江苏南京210013 [3]东北师范大学化学院,长春130024

出　　处：《江苏教育学院学报（自然科学版）》2007年第4期29-31,共3页Journal of Jiangsu Institute of Education(Social Science)

基　　金：南京晓庄学院青年专项基金(2007NxY33)资助课题

摘　　要：采用ab initio和密度泛函方法在6-31G基组下探索了离子液体[DDP]^+[NTf_2]^-的最稳定构型,并对最稳定构型进行了电荷布居分析.计算结果表明,阴阳离子之间存在大量的氢键和弱氢键作用.阴阳离子的不对称结构特征,阻碍了分子的有效结晶堆积,使离子液体具有较低的熔点.In the paper ,the ab initio method and density functional theory are used to explore the most stable structure of ionic liquid [ DDP]^＋ [ NTf2 ]^- at the level of 6 -31G. Then the analysis of charge population of this most stable structure is performed. According to the calculation result, there are many hydrogen bends and weak hydrogen bonds interactions between the cation and anion. Because the asymmetric structure character of cation and anion hinder the effective molecular crystallization packing, the melting point of ionic liquid is very low.

关 键 词：手性 离子液体 密度泛函 氢键 

分 类 号：O646.1[理学—物理化学] TG111.4[理学—化学]