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

• 作 者: 贾新刚 胡小玲 苏克和 王文珍 顾雪凡
• 机 构: SchoolofNaturalandAppliedSciences,ChemistryandChemicalEngineeringCollege
• 出 处: 结构化学
• 发表日期: 2019年1期
• 关键词: IONIC liquids density functional theory CONFORMATION FRONTIER ORBITALS
• 基金项目: the National Natural Science Foundation of China (21505103),Shaanxi Provincial Education Department (17JK0606).

Density functional theory and natural bond orbital analysis are applied to study the microelectronic structural properties of 1-(4-aminobutyl)-3-methylimidazolium chloride(C4NH2C1imCl). We obtain 48 stable cation conformers at the B3LYP/6-311++G(d, p) lev