中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 上海药物研究所
  3. 中国科学院上海药物研究所
  4. 药物发现与设计中心
Halogen bonding interactions in ion pairs versus conventional charge-assisted and neutral halogen bonds: a theoretical study based on imidazolium species

文献类型：期刊论文

作者Zhang, Shaoze1,2; Chen, Zhaoqiang3; Lu, Yunxiang1,2; Xu, Zhijian3; Wu, Weihong1,2; Zhu, Weiliang3; Peng, Changjun1,2; Liu, Honglai1,2
刊名RSC ADVANCES
出版日期2015
卷号5期号:91页码:74284-74294
ISSN号2046-2069
DOI10.1039/c5ra13988k
文献子类Article
英文摘要Halogen bonds in imidazolium-based ion pairs have attracted recent research interest, due to their importance in the fields of anion recognition and ionic liquids. According to our survey of the Cambridge Structural Database (CSD), a number of crystal structures involving these specific halogen bonds were extracted. In this work, three different types of halogen bonding interactions, i.e. ion-pair halogen bonds, charge-assisted and neutral halogen bonds, in a series of dimeric complexes of imidazolium species were systematically studied at the M06-2x and B3LYP levels of theory. Ion-pair halogen bonds, despite being considerably stronger, show similar structural and energetic characteristics to common charge-assisted and neutral halogen bonds. To gain a deeper understanding of these interactions, the atoms in molecules (AIM), noncovalent interaction index (NCI), and energy decomposition analysis (EDA) calculations were undertaken. Most halogen bonds in imidazolium-based ion pairs have some covalent character, while the other two kinds of halogen bonds are weak electrostatic interactions. The attraction of ion-pair halogen bonds arises dominantly from electrostatic forces, while dispersion interaction plays a minor role. These two terms, however, contribute almost equally to the attraction of neutral halogen bonds. In addition to electrostatic attraction, induction interaction, which corresponds to charge transfer and mixing terms, also plays an important role in ion-pair and charge-assisted halogen bonds. The results presented should assist in the development of potent imidazolium-based anion receptors and novel halogenated ionic liquids with promising properties.
WOS关键词MAIN-GROUP THERMOCHEMISTRY ; NONCOVALENT INTERACTIONS ; ELECTRON-DONORS ; HYDROGEN-BONDS ; CRYSTALLOGRAPHIC IMPLICATIONS ; SUPRAMOLECULAR CHEMISTRY ; DENSITY FUNCTIONALS ; CRYSTAL-STRUCTURES ; PI INTERACTIONS ; SIGMA-HOLE
资助项目National Key Basic Research Program of China[2015CB251401] ; National Natural Science Foundation of China[21473054] ; Fundamental Research Funds of the Central Universities of China[222201313001]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000361116500018
出版者ROYAL SOC CHEMISTRY
源URL[http://119.78.100.183/handle/2S10ELR8/276705]  
专题药物发现与设计中心
通讯作者Lu, Yunxiang
作者单位1.E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China;
2.E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China;
3.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China
推荐引用方式
GB/T 7714		 Zhang, Shaoze,Chen, Zhaoqiang,Lu, Yunxiang,et al. Halogen bonding interactions in ion pairs versus conventional charge-assisted and neutral halogen bonds: a theoretical study based on imidazolium species[J]. RSC ADVANCES,2015,5(91):74284-74294.
APA Zhang, Shaoze.,Chen, Zhaoqiang.,Lu, Yunxiang.,Xu, Zhijian.,Wu, Weihong.,...&Liu, Honglai.(2015).Halogen bonding interactions in ion pairs versus conventional charge-assisted and neutral halogen bonds: a theoretical study based on imidazolium species.RSC ADVANCES,5(91),74284-74294.
MLA Zhang, Shaoze,et al."Halogen bonding interactions in ion pairs versus conventional charge-assisted and neutral halogen bonds: a theoretical study based on imidazolium species".RSC ADVANCES 5.91(2015):74284-74294.

入库方式： OAI收割

来源：上海药物研究所

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。