Hydrogen bonds in imidazolium ionic liquids

被引：474

作者：

Dong, Kun

Zhang, Suojiang ^{[1
]}

Wang, Daxi

Yao, Xiaoqian

机构：

[1] Chinese Acad Sci, Res Lab Green Chem & Technol, Inst Proc Engn, Beijing 100080, Peoples R China

[2] Petr Univ, State Key Lab Heavy Oil, Beijing 102249, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2006年 / 110卷 / 31期

关键词：

D O I：

10.1021/jp054054c

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：

It is critically important to understand the structural properties of ionic liquids. In this work, the structures of cations, anions, and cation-anion ion-pairs of 1,3-dialkylimidazolium based ionic liquids were optimized systematically at the B3LYP/6-31+G* level of DFT theory, and their most stable geometries were obtained. It was found that there exist only one-hydrogen-bonded ion-pairs in single-atomic anion ionic liquids such as [emim]Cl and [emim]Br, while one- and two-hydrogen-bonded ion-pairs in multiple atomic anion ionic liquids such as [emim]BF4 and [emim]PF6 exist. Further studies showed that the cations and anions connect each other to form a hydrogen-bonded network in 1,3-dialkylimidazolium halides, which has been proven by experimental measurement. Furthermore, the correlation of melting points and the interaction energies was discussed for both the single atomic anion and multiple atomic anion ionic liquids.

引用

页码：9775 / 9782

页数：8

共 37 条

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