文献类型：期刊文献

英文题名：Computational study of halogen-halogen interactions in polyhalide ionic liquids

作者：Xu, Yanmin[1];Zhang, Jiaqiang[1];Yang, La[1];Zhang, Yifei[1];Xu, Zhijian[2];Lu, Yunxiang[1]

机构：[1]East China Univ Sci & Technol, Key Lab Adv Mat, Sch Chem & Mol Engn, Shanghai 200237, Peoples R China;[2]Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China

年份：2022

卷号：33

期号：1

起止页码：219

外文期刊名：STRUCTURAL CHEMISTRY

收录：;EI(收录号：20242616395709);WOS:【SCI-EXPANDED(收录号:WOS:000698312300001)】；

基金：Funded through the National Natural Science Foundation of China (22078085 and 91834301).

语种：英文

外文关键词：Polyhalide ionic liquids; Interhalogen interactions; Bond energies; Computational

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.