中文关键词:离子液体密度泛函理论纳米结构氢键自然布局分析 英文关键词:Ionic liquidsDensity Functional Theory(DFT)NanostructureH-bondNatural population analysis(NPA) 基金项目:国家自然科学基金(21373104)和辽宁省高等学校优秀人才支持计划(LJQ2015042)资助项目

作者	单位	E-mail
江雪飞	辽宁大学化学院 辽宁沈阳 110036	1394646843@qq.com
聂冰禹	辽宁大学化学院 辽宁沈阳 110036
马宁	辽宁大学化学院 辽宁沈阳 110036
吴阳	辽宁大学化学院 辽宁沈阳 110036	wuyang@lnu.edu.cn

摘要点击次数:1724 全文下载次数:0 中文摘要: 在B3LYP/6-311+G(d,p)的水平之上采用密度泛函理论研究了[Cnmim]+ (n=1~6) 与[BF4]ˉ形成二聚体[Cnmim]2[BF4]2(n=1~6)的微观纳米结构。通过理论计算二聚体的相互作用能量发现，阴阳离子之间存在较强的氢键作用,且随着咪唑鎓烷基链的增加相互作用能也随之增加。另外，烷基侧链的长度会影响氢键强度。当咪唑鎓离子烷基侧链中C的个数大于4时,烷基尾部能够发生聚合，从而形成类胶束纳米结构。通过对自然布局分析以及弱相互作用的分析和计算，同样证明了二聚体中存在较强的氢键作用，烷基侧链中碳的个数影响了离子液体的微观结构。 英文摘要: The interaction mechanisms and nanostructure between the cation and anion in 1-alkyl-3-methyl-imidazolium tetrafluroborate ionic liquids [Cnmim]2[BF4]2 were investigated at the B3LYP/6-311+G(d,p) level. Through the theoretical calculation of energy of the interaction of the dimer, it is found that there is a strong hydrogen bond between [Cnmim]+ (n=1~6)and [BF4]ˉ, and the interaction energy increases with the augmenting of imidagolium alkyl chain length. This consequence indicated that imidagolium cation alkyl chain length affects the strength of the hydrogen bonds. When the number of carbon on the imidazole cation alkyl side chains is greater than four, The polymerization of alkyl tail is happen to form a kind of micellar nanostructure. Through the analysis and calculation of NPA and weak interaction, it was also proved that there is a strong hydrogen bond in the dimer, and the number of carbon in the alkyl side chain affects the ionic liquid microstructure. 查看全文查看/发表评论下载PDF阅读器 相关附件：支持信息Supporting information版权转让声明书HXTB-2-17-9-18-Supporting informatiom -->