功能化离子液体1-(3-磺酸)丙基-3-甲基咪唑硫酸氢盐[HSO_3-(CH_2)_3-mim][HSO_4]的微观结构及阴阳离子之间的相互作用  

Structure and interaction between anion and cation of 1-(3-sulfonic acid)propyl-3-methylimidazole hydrosulfate ionic liquid

作　　者：李志伟[1] 杜志云[2] 郝向英[1] 吴文胜[1] 

机构地区：[1]肇庆学院化学化工学院,广东肇庆526061 [2]广东工业大学轻工化工学院,广东广州510006

出　　处：《化学试剂》2011年第11期991-996,共6页Chemical Reagents

基　　金：广东省自然科学基金资助项目(1045260610-1004869)

摘　　要：采用密度泛函理论(DFT)的B3PW91/6-311+G(d)方法,对Brnsted酸功能化离子液体1-(3-磺酸)丙基-3-甲基咪唑硫酸氢盐[HSO3-(CH2)3-mim][HSO4]进行了结构优化、频率分析和自然键轨道(NBO)分析。离子对的微观结构及其原子电荷分布和电荷转移情况表明阴阳离子之间存在较强的氢键和静电相互作用,其稳定性主要来源于[HSO4]-中O的孤对电子向阳离子的O—H、C—H成键轨道和N—C反键轨道转移形成的离域效应。此外,理论计算的红外光谱特征值与实验值符合较好,进一步证实了其结构的准确性。The equilibrium geometries, vibrational frequencies,and natural bond orbital （NBO） analysis of ionic liquid 1-（ 3-sulfonic acid ） propyl-3-methylimidazole hydrosulfate were studied using density functional theory （DFT） at B3PW91/6-311 ＋ G（d） level. The most stable structure and its isomers of the ionic liquid, atomic charge distributions and charges transfer were obtained. There are hydrogen bonding and electrostatic interaction between cation and anion of ion pairs,and the stability is mostly owing to the delocalization effect from the lone pairs of O atoms in [ HSO4 ] - anion to the O--H and C--H bonding orbitals,and N--C antibonding orbital in the cation. In addition. The simulated infrared spectra agreed well with the experiment data.

关 键 词：离子液体 密度泛函理论 自然键轨道 

分 类 号：O641[理学—物理化学]