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Hydrogen bonds in imidazolium ionic liquids
Alternative TitleJ. Phys. Chem. A
Dong, Kun; Zhang, Suojiang; Wang, Daxi; Yao, Xiaoqian
2006-08-10
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume110Issue:31Pages:9775-9782
AbstractIt 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.
Keyword1-n-butyl-3-methylimidazolium Hexafluorophosphate Thermodynamic Properties Initio Calculations Salts Green Simulations Potentials Catalysis Dynamics Solvents
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
DOI10.1021/jp054054c
URL查看原文
Indexed BySCI
Language英语
WOS Keyword1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE ; THERMODYNAMIC PROPERTIES ; INITIO CALCULATIONS ; SALTS ; GREEN ; SIMULATIONS ; POTENTIALS ; CATALYSIS ; DYNAMICS ; SOLVENTS
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000239466100028
Citation statistics
Cited Times:356[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/3989
Collection研究所(批量导入)
Affiliation1.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
Recommended Citation
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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