Structures and Electronic Properties of Transition Metal-Containing Ionic Liquids: Insights from Ion Pairs
文献类型：期刊论文
| 作者 | Wu, Weihong2,3; Lu, Yunxiang2,3; Liu, Yingtao1; Li, Haiying2,3; Peng, Changjun2,3; Liu, Honglai2,3; Zhu, Weiliang1
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
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| 出版日期 | 2014-04-03 |
| 卷号 | 118期号:13页码:2508-2518 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/jp4125167 |
| 文献子类 | Article |
| 英文摘要 | Transition metal-containing ionic liquids (TM-ILs) have attracted a great deal of attention in recent years, due to their unique physical and chemical properties. In this work, several representative TM-ILs, such as the cations consisting of silver(I) center coodinated by two n-alkylimidazole ligands ([(C(n)im)Ag-(mim)](+)) and the anions involving mercury(II) (HgCl3-), zinc(II) (ZnCl3-), and rhenium(VII) (ReO4-), were investigated using density functional theory calculations. First, the structural and energetic properties of the ion pairs for these TM-ILs have been examined in detail and compared with properties for conventional ILs. It was found that the interactions between the cations and anions, including hydrogen bonds and electrostatic interactions, in TM-ILs become weaker in strength than those in traditional ILs. In particular, the calculated geometric and energetic features compare fairly well with the experimental results, such as melting points and X-ray crystal structures of these TM-ILs. Then, the structures and energetics of ion-pair dimers for three ILs containing HgCl3-, ZnCl3-, and ReO4- were also explored, to gain a deeper understanding of the properties of TM-ILs. Finally, a survey of the Cambridge Structural Database (CSD) was undertaken to provide some crystallographic implications of TM-ILs. |
| WOS关键词 | ANION-PI-INTERACTIONS ; CRYSTAL-STRUCTURES ; HYDROGEN-BONDS ; ELECTRODEPOSITION ; CATALYSIS ; SOLVENTS ; DENSITY ; ELECTROLYTES ; LIGANDS ; CATION |
| 资助项目 | Natural Science Foundation of Shanghai[11ZR1408700] ; National Natural Science Foundation of China[21103047] ; National Basic Research Program of China[2009CB219902] ; Fundamental Research Funds for the Central Universities of China[00000000] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000333948100016 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/277120]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Lu, Yunxiang |
| 作者单位 | 1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China 2.E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China; 3.E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Wu, Weihong,Lu, Yunxiang,Liu, Yingtao,et al. Structures and Electronic Properties of Transition Metal-Containing Ionic Liquids: Insights from Ion Pairs[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2014,118(13):2508-2518. |
| APA | Wu, Weihong.,Lu, Yunxiang.,Liu, Yingtao.,Li, Haiying.,Peng, Changjun.,...&Zhu, Weiliang.(2014).Structures and Electronic Properties of Transition Metal-Containing Ionic Liquids: Insights from Ion Pairs.JOURNAL OF PHYSICAL CHEMISTRY A,118(13),2508-2518. |
| MLA | Wu, Weihong,et al."Structures and Electronic Properties of Transition Metal-Containing Ionic Liquids: Insights from Ion Pairs".JOURNAL OF PHYSICAL CHEMISTRY A 118.13(2014):2508-2518. |
入库方式： OAI收割
来源：上海药物研究所
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