Comparative study on interactions between ionic liquids and pyridine/hexane

被引：19
|
作者：
Lu, Renqing [1 ]
Qu, Zhanqing [2 ]
Yu, Hong [1 ]
Wang, Fang [1 ]
Wang, Shutao [1 ]
机构：
[1] China Univ Petr E China, Coll Sci, Qingdao 266555, Peoples R China
[2] China Univ Petr E China, Coll Petr Engn, Qingdao 266555, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2012年 / 532卷
关键词：
AB-INITIO; NITROGEN-COMPOUNDS; TOPOLOGICAL ANALYSIS; AROMATIC-COMPOUNDS; ELECTRON-DENSITY; THIOPHENE; EXTRACTION; BOND; REACTIVITY; COMPLEXES;
D O I：
10.1016/j.cplett.2012.02.051
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Density functional calculations have been performed to investigate the interactions of two neutral ionic liquids of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM](+)[PF6] ) and 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM](+)[BF4] ) and pyridine/hexane. The calculated results reveal that the predominant interactions of C2-H2 center dot center dot center dot F hydrogen bonds in [BMIM](+)[PF6] or [BMIM](+)[BF4] were not altered by pyridine/hexane. The interactions between [BMIM](+)[PF6] /[BMIM](+)[BF4] and pyridine are stronger than that between [BMIM](+)[PF6] /[BMIM](+)[BF4] and hexane. The interactions between [BMIM](+)[PF6] and pyridine/hexane are stronger than that between [BMIM](+)[BF4] and pyridine/hexane. (c) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码：13 / 18
页数：6
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