氯化1-乙基-3-甲基烷基咪唑分子结构及其氢键作用能的密度泛函研究  

Study of Density Function Theory on Geometry and Hydrogen Bond of 1-ethyl-3-methylimidazolium chloride

作　　者：王大喜[1] 董坤[2] 高金森[1] 徐春明[1] 刘靖疆[3] 

机构地区：[1]石油大学(北京)重质油加工国家重点实验室,北京102200 [2]中国科学院化学过程研究所,北京100080 [3]南开大学化学学院,天津300071

出　　处：《分子催化》2005年第6期499-503,共5页Journal of Molecular Catalysis(China)

基　　金：国家自然科学基金资助项目(0206018);中国石油天然气集团公司中青年创新基金(03E7017);北京市教委共建项目资助(XK114140479)

摘　　要：采用量子化学密度范函方法计算研究了氯化1-乙基-3-甲基咪唑盐([EM IM]C l)正负离子间相互作用的平衡构型和C l-离子从不同方位与咪唑阳离子的结合能.计算发现C l-可在咪唑环平面上结合形成离子键,其结合能为-368.97 kJ/mol.还可与环上的三个H原子形成氢键,其氢键键长和结合能分别为0.2000 nm/-378.03 kJ/mol、0.2339 nm/-344.69 kJ/mol和0.2301 nm/-346.01 kJ/mol.结合能包括氢键作用能和正负离子的静电作用能,后者为主要贡献.从理论上展示了该离子液体的氢键结构.Geometry of 1-ethyl-3-methylimidazolium chloride （[ EMIM ] Cl） and combination energy of C1- and [ EMIM]^＋ in different direction are calculated and studied by density function theory（DFT） method of quantum chemistry. It is found that Cl^- can combine with H atom on imidazolium ring plane in ionic bond and the combination energy is -368.97kJ/mol. That CI can combine with three H atoms in imidazolium ring and form stranger hydrogen bond. The distances of three hydrogen bonds and the combination energies are 0. 2000 nm/-378.03 kJ/ mol, 0.2339 nm/-34.69 kJ/mol and 0.2301 nm/ -346.01 kJ/mol respectively. The combination energy includes hydrogen bend energy and electrostatic energy of ionic-pair, and contribution of the later is main. Geometries of hydrogen bonds are shown in theory.

关 键 词：离子液体 氯化咪唑盐 平衡结构 量子化学 密度范函 

分 类 号：O643.3[理学—物理化学]