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Recognition of anions through the combination of halogen and hydrogen bonding: A theoretical study

文献类型：期刊论文

作者Lu, Yunxiang1,3; Li, Haiying1,3; Zhu, Xiang1,3; Liu, Honglai1,3; Zhu, Weiliang2
刊名COMPUTATIONAL AND THEORETICAL CHEMISTRY
出版日期2012-01-15
卷号980页码:138-143
关键词Anion recognition Halogen bonding Hydrogen bonding Interaction energy
ISSN号2210-271X
DOI10.1016/j.comptc.2011.11.045
文献子类Article
英文摘要Anion recognition by the combination of different kinds of intermolecular forces has been evidenced in recent years. In this work, the binding behaviors of three urea-based receptors 1-3 towards several anions (Cl-, Br-, I-, NO3-) have been investigated using density functional theory calculations. Distinct noncovalent interactions, involving halogen bonding, hydrogen bonding, and anion-pi interactions, in the host-guest complexes under study are characterized. For the iodide receptor 1 composed of halogen-and hydrogen-bond donor groups (C-I and N-H), the anions are held by bidentate halogen and hydrogen bonds, while N-H center dot center dot center dot anion and anion-pi interactions are presented in the complexes of the perfluorinated receptor 2. On the other hand, multiple hydrogen bonding interactions (N-H/C-H center dot center dot center dot anion) occur between the host benzoate ester 3 and anionic guests. The introduction of iodine atoms into the phenyl groups of the receptor also leads to highly improved binding affinity of anions. The results presented here would provide a basis for the design and synthesis of new and functional host molecules exhibiting specific anion recognition. (C) 2011 Elsevier B.V. All rights reserved.
WOS关键词PI INTERACTIONS ; RECEPTORS ; COORDINATION ; COMPLEXES ; DENSITY ; BINDING ; CL
资助项目Natural Science Foundation of Shanghai[11ZR1408700] ; National Natural Science Foundation of China[20736002] ; National Natural Science Foundation of China[21103047] ; University of China[IRT0721] ; 111 Project of China[B08021]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000300128200020
出版者ELSEVIER SCIENCE BV
源URL[http://119.78.100.183/handle/2S10ELR8/278216]  
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, Dept Chem, Shanghai 200237, Peoples R China;
2.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China
3.E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China;
推荐引用方式
GB/T 7714		 Lu, Yunxiang,Li, Haiying,Zhu, Xiang,et al. Recognition of anions through the combination of halogen and hydrogen bonding: A theoretical study[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2012,980:138-143.
APA Lu, Yunxiang,Li, Haiying,Zhu, Xiang,Liu, Honglai,&Zhu, Weiliang.(2012).Recognition of anions through the combination of halogen and hydrogen bonding: A theoretical study.COMPUTATIONAL AND THEORETICAL CHEMISTRY,980,138-143.
MLA Lu, Yunxiang,et al."Recognition of anions through the combination of halogen and hydrogen bonding: A theoretical study".COMPUTATIONAL AND THEORETICAL CHEMISTRY 980(2012):138-143.

入库方式： OAI收割

来源：上海药物研究所

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