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] Key Laboratory for Advanced Materials, School of Chemistry & Molecular Engineering, East China University of Science and Technology, Shanghai, 200237, China; [2] Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, 201203, China

年份：2021

外文期刊名：Research Square

收录：EI(收录号：20220146130)

语种：英文

外文关键词：Dye-sensitized solar cells - Electrolytes - Metallurgy - Minerals - Negative ions - Positive ions - Supramolecular chemistry

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, [X3]?, [X5]? and [X7]? (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???I???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. Most interhalogen contacts in ionic pairs have some covalent content, while I???I interactions in the complexes of the supramolecular anion are purely noncovalent. In general, there are two classes of interhalogen bonds in ionic pairs: one class with longer X???X distances shows primarily ionic character, while the other with shorter distances has a larger degree of covalency, i.e. intermediate ionic/covalent nature. ? 2021, CC BY.