Analysis of the Electronic Structure of 1-(4-Aminobutyl)-3-methylimidazolium Chloride via DFT Method  

作　　者：JIA Xin-Gang HU Xiao-Ling SU Ke-He WANG Wen-Zhen GU Xue-Fan 贾新刚;胡小玲;苏克和;王文珍;顾雪凡(School of Natural and Applied Sciences, Northwestern Polytechnical University;Chemistry and Chemical Engineering College,Xi`an Shiyou University)

机构地区：[1]School of Natural and Applied Sciences, Northwestern Polytechnical University [2]Chemistry and Chemical Engineering College,Xi`an Shiyou University

出　　处：《Chinese Journal of Structural Chemistry》2019年第1期53-60,2,共9页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China(21505103);Shaanxi Provincial Education Department(17JK0606)

摘　　要：Density functional theory and natural bond orbital analysis are applied to study the microelectronic structural properties of 1-(4-aminobutyl)-3-methylimidazolium chloride(C_4NH_2C_1imCl). We obtain 48 stable cation conformers at the B3LYP/6-311++G(d, p) level of theory. When the Cl anion is located at different positions around the two stable cation conformers,optimization and frequency are calculated at the same level of theory, and seven stable C_4NH_2C_1imCl structures are obtained. Ion-pair association energies, natural population analysis(NPA) charges, and the second-order stabilization energies are also calculated. Results show that three energy-degenerated states are present in seven conformers. The calculated ion-pair association energy, NPA charges, and second-order stabilization energy values are the same as those with the same energy level conformers. Finally, H bond formation in the molecule is analyzed by the interactions of frontier molecular orbitals. The lone pair of N(11) atom in the amino group exhibits higher reactivity than that of the N(4) atom in the ring.

关 键 词：IONIC liquids density functional theory CONFORMATION FRONTIER ORBITALS 

分 类 号：TQ[化学工程]