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Hydrogen bonds in imidazolium ionic liquids
其他题名J. Phys. Chem. A
Dong, Kun; Zhang, Suojiang; Wang, Daxi; Yao, Xiaoqian
2006-08-10
发表期刊JOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
卷号110期号:31页码:9775-9782
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.; 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.
关键词1-n-butyl-3-methylimidazolium Hexafluorophosphate Thermodynamic Properties Initio Calculations Salts Green Simulations Potentials Catalysis Dynamics Solvents
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1021/jp054054c
URL查看原文
收录类别SCI
语种英语
关键词[WOS]1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE ; THERMODYNAMIC PROPERTIES ; INITIO CALCULATIONS ; SALTS ; GREEN ; SIMULATIONS ; POTENTIALS ; CATALYSIS ; DYNAMICS ; SOLVENTS
WOS研究方向Chemistry ; Physics
WOS类目Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000239466100028
引用统计
被引频次:345[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
版本出版稿
条目标识符http://ir.ipe.ac.cn/handle/122111/3989
专题研究所(批量导入)
作者单位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
推荐引用方式
GB/T 7714
Dong, Kun,Zhang, Suojiang,Wang, Daxi,et al. Hydrogen bonds in imidazolium ionic liquids[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2006,110(31):9775-9782.
APA Dong, Kun,Zhang, Suojiang,Wang, Daxi,&Yao, Xiaoqian.(2006).Hydrogen bonds in imidazolium ionic liquids.JOURNAL OF PHYSICAL CHEMISTRY A,110(31),9775-9782.
MLA Dong, Kun,et al."Hydrogen bonds in imidazolium ionic liquids".JOURNAL OF PHYSICAL CHEMISTRY A 110.31(2006):9775-9782.
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