Computational study of halogen-halogen interactions in polyhalide ionic liquids
文献类型：期刊论文
| 作者 | Xu, Yanmin2; Zhang, Jiaqiang2; Yang, La2; Zhang, Yifei2; Xu, Zhijian1 ; Lu, Yunxiang2
|
| 刊名 | STRUCTURAL CHEMISTRY
 |
| 出版日期 | 2021-09-22 |
| 页码 | 9 |
| 关键词 | Polyhalide ionic liquids Interhalogen interactions Bond energies Computational |
| ISSN号 | 1040-0400 |
| DOI | 10.1007/s11224-021-01838-3 |
| 通讯作者 | Lu, Yunxiang(yxlu@ecust.edu.cn) |
| 英文摘要 | Recent years have seen many specific applications of polyhalide ionic liquids (ILs) such as oxidizing solvents for metals and alloys, immersion fluids for optical mineralogy, and electrolyte components for dye-sensitized solar cells. In this work, interhalogen interactions in a set of polyhalide ILs composed of polyhalide anions, [X-3](-), [X-5](-), and [X-7](-) (X = I or Br), with two typical cations, tetramethylammonium [NMe4](+) and 1,3-dimethylimidazolium [DMIM](+), were thoroughly studied from a computational point of view. In addition, a halogen-bonded supramolecular anion, [C6F13-I center dot center dot center dot I center dot center dot center dot I-C6F13](-), was also taken into account for comparison. Unlike those in bare polyhalide ions, halogen-halogen interactions in ionic pairs for the investigated ILs are somewhat asymmetric caused by the interactions between the cations and the anions. In general, there are two classes of interhalogen bonds in ionic pairs: one class with longer X center dot center dot center dot X distances and smaller bond energies can be recognized as strong halogen bonds, while the other with shorter distances and much larger bond energies exhibits a significantly enhanced strength. |
| WOS关键词 | BASIS-SETS ; SOLVENTS ; ENERGY ; RECOVERY |
| 资助项目 | National Natural Science Foundation of China[22078085] ; National Natural Science Foundation of China[91834301] |
| WOS研究方向 | Chemistry ; Crystallography |
| 语种 | 英语 |
| WOS记录号 | WOS:000698312300001 |
| 出版者 | SPRINGER/PLENUM PUBLISHERS |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/297875]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Lu, Yunxiang |
| 作者单位 | 1.Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China 2.East China Univ Sci & Technol, Key Lab Adv Mat, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu, Yanmin,Zhang, Jiaqiang,Yang, La,et al. Computational study of halogen-halogen interactions in polyhalide ionic liquids[J]. STRUCTURAL CHEMISTRY,2021:9. |
| APA | Xu, Yanmin,Zhang, Jiaqiang,Yang, La,Zhang, Yifei,Xu, Zhijian,&Lu, Yunxiang.(2021).Computational study of halogen-halogen interactions in polyhalide ionic liquids.STRUCTURAL CHEMISTRY,9. |
| MLA | Xu, Yanmin,et al."Computational study of halogen-halogen interactions in polyhalide ionic liquids".STRUCTURAL CHEMISTRY (2021):9. |
入库方式： OAI收割
来源：上海药物研究所
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