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Hydrogen bonds in imidazolium ionic liquids
文献类型：期刊论文
| 作者 | Dong, Kun; Zhang, Suojiang; Wang, Daxi; Yao, Xiaoqian |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2006-08-10 |
| 卷号 | 110期号:31页码:9775-9782 |
| 关键词 | 1-n-butyl-3-methylimidazolium hexafluorophosphate thermodynamic properties initio calculations salts green simulations potentials catalysis dynamics solvents |
| ISSN号 | 1089-5639 |
| 其他题名 | J. Phys. Chem. A |
| 中文摘要 | 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. |
| 英文摘要 | 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. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Chemistry ; Physics |
| 关键词[WOS] | 1-N-BUTYL-3-METHYLIMIDAZOLIUM HEXAFLUOROPHOSPHATE ; THERMODYNAMIC PROPERTIES ; INITIO CALCULATIONS ; SALTS ; GREEN ; SIMULATIONS ; POTENTIALS ; CATALYSIS ; DYNAMICS ; SOLVENTS |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000239466100028 |
| 公开日期 | 2013-10-24 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/3989]  |
| 专题 | 过程工程研究所_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. |
入库方式： OAI收割
来源：过程工程研究所
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