Investigating the property and strength of intermolecular interaction in saturated and unsaturated cyclic cations constructed ionic liquids
文献类型：期刊论文
| 作者 | Zhang, Tao1,2; Ding, Wei-Lu1; Zhang, Yaqin1; Bi, Kailun1,2; Lu, Yumiao1; Ji, Lin2; He, Hongyan1,3 |
| 刊名 | Journal of Molecular Liquids
 |
| 出版日期 | 2021-08-01 |
| 卷号 | 335 |
| 关键词 | Density functional theory - Hydrogen bonds - Negative ions - Binding energy - Positive ions - Ionic strength - Molecular dynamics - Binding sites |
| ISSN号 | 1677322 |
| DOI | 10.1016/j.molliq.2021.116253 |
| 英文摘要 | In this work, we have investigated the intermolecular interaction and hydrogen bond (H-bond) strength of unsaturated and saturated cations of ionic liquids (ILs) ([EMIM]+, [Epy]+, [Epr]+, and [Epp]+) with Cl-, [BF4]-, [DCA]-, and [OAC]- anions, for the aim of determining how is the influence of the unsaturated and saturated cations on the ion binding. Via molecular dynamic simulations and density functional theory calculations, it is found that saturated [Epr]+ and [Epp]+ manifest the strongest binding energies with Cl- and [OAC]-, where electrostatics effect overwhelms the induction and dispersion effects, as the dominant factor determining ion binding. On the other hand, the resolution of H-bond strength in ion-pair implies that it is stronger in [Epr]+ and [Epp]+ based ILs, especially the strongest when they pair with Cl-. Our results verify that saturated heterocycle-based cations serve as stronger anion binding sites and stronger H-bond donors than unsaturated ones, and that such ILs can be potentially applied in areas with specific demanding with strong ion binding. 漏 2021 Elsevier B.V. |
| 学科主题 | Ionic Liquids |
| 项目编号 | This work was supported by the National Natural Science Foundation of China ( 21922813 , 22008238 , 21834006 , 21736003 , 21773158 ), the Fund of State Key Laboratory of Multiphase complex systems (MPCS-2019-A-08), the DNL Cooperation Fund, CAS (DNL180202), and Youth Innovation Promotion Association CAS (2017066). |
| 出版者 | Elsevier B.V. |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/60319]  |
| 作者单位 | 1.Beijing Key Laboratory of Ionic Liquids Clean Process, CAS Key Laboratory of Green Process and Engineering, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing; 100190, China 2.Department of Chemistry, Capital Normal University, Beijing; 100048, China 3.Dalian National Laboratory for Clean Energy, Dalian; Liaoning; 116023, China |
| 推荐引用方式 GB/T 7714 | Zhang, Tao,Ding, Wei-Lu,Zhang, Yaqin,et al. Investigating the property and strength of intermolecular interaction in saturated and unsaturated cyclic cations constructed ionic liquids[J]. Journal of Molecular Liquids,2021,335. |
| APA | Zhang, Tao.,Ding, Wei-Lu.,Zhang, Yaqin.,Bi, Kailun.,Lu, Yumiao.,...&He, Hongyan.(2021).Investigating the property and strength of intermolecular interaction in saturated and unsaturated cyclic cations constructed ionic liquids.Journal of Molecular Liquids,335. |
| MLA | Zhang, Tao,et al."Investigating the property and strength of intermolecular interaction in saturated and unsaturated cyclic cations constructed ionic liquids".Journal of Molecular Liquids 335(2021). |
入库方式： OAI收割
来源：过程工程研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。