Ion-pair recognition based on halogen bonding: a case of the crown-ether receptor with iodo-trizole moiety
文献类型：期刊论文
| 作者 | Zhou, Li1,2; Lu, Yunxiang1,2; Xu, Zhijian3 ; Peng, Changjun1,2; Liu, Honglai1,2
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| 刊名 | STRUCTURAL CHEMISTRY
 |
| 出版日期 | 2018-04 |
| 卷号 | 29期号:2页码:533-540 |
| 关键词 | Ion-pair recognition Halogen bonding Ditopic receptor Cooperativity |
| ISSN号 | 1040-0400 |
| DOI | 10.1007/s11224-017-1050-8 |
| 文献子类 | Article |
| 英文摘要 | The development of halogen-bond-based ditopic receptors capable of binding simultaneously both a cation and an anion has attracted recent research interest. In this work, the crown-ether receptor 1, which consists of an iodo-trizole moiety for anion recognition through halogen bonding and a Lewis-basic center for cation binding, was investigated using density functional theory calculations. The structural and energetic features for the complexes of 1 with single cations, single halide anions, and ion pairs were explored. Intermolecular interactions in these complexes were systematically analyzed by the atoms in molecules and noncovalent interaction index methods. The presence of the coordinated cation significantly increases the anion-binding affinity, while the binding of halide anions has a slight influence on the cation-binding affinity. Anti-cooperative effects were found in the ion-pair recognition of 1, due to the strong attraction between the two counterions in the complexes. The solvent weakens the interaction strength considerably, and anti-cooperativity becomes very small in solvent. The results reported in this work are of fundamental importance in the design of ion-pair receptors based on halogen bonding. |
| WOS关键词 | MOLECULAR-ORBITAL METHODS ; NONCOVALENT INTERACTION REGIONS ; BASIS-SETS ; ANION RECOGNITION ; ELECTRON-DENSITY ; HYDROGEN-BOND ; POTENTIALS ; EXTRACTION ; TRANSPORT ; ENERGIES |
| 资助项目 | National Natural Science Foundation of China[21473054] ; National Natural Science Foundation of China[21776069] ; National Basic Research Program of China[2015CB251401] |
| WOS研究方向 | Chemistry ; Crystallography |
| 语种 | 英语 |
| WOS记录号 | WOS:000427405400016 |
| 出版者 | SPRINGER/PLENUM PUBLISHERS |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/279835]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Lu, Yunxiang |
| 作者单位 | 1.East China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China; 2.East 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 | Zhou, Li,Lu, Yunxiang,Xu, Zhijian,et al. Ion-pair recognition based on halogen bonding: a case of the crown-ether receptor with iodo-trizole moiety[J]. STRUCTURAL CHEMISTRY,2018,29(2):533-540. |
| APA | Zhou, Li,Lu, Yunxiang,Xu, Zhijian,Peng, Changjun,&Liu, Honglai.(2018).Ion-pair recognition based on halogen bonding: a case of the crown-ether receptor with iodo-trizole moiety.STRUCTURAL CHEMISTRY,29(2),533-540. |
| MLA | Zhou, Li,et al."Ion-pair recognition based on halogen bonding: a case of the crown-ether receptor with iodo-trizole moiety".STRUCTURAL CHEMISTRY 29.2(2018):533-540. |
入库方式： OAI收割
来源：上海药物研究所
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