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Preorganization-enhanced halogen bonding via intramolecular hydrogen bonding: a theoretical study

文献类型：期刊论文

作者Huang, Yanling3,4; Zhang, Shaoze1; Xu, Zhijian2; Liu, Honglai3,4; Lu, Yunxiang3,4
刊名STRUCTURAL CHEMISTRY
出版日期2020-05-29
页码11
关键词Intramolecular hydrogen bonding Halogen bonding Anion binding Preorganization
ISSN号1040-0400
DOI10.1007/s11224-020-01559-z
通讯作者Zhang, Shaoze(szzhang@163.com) ; Lu, Yunxiang(yxlu@ecust.edu.cn)
英文摘要Cationic and neutral halogen bonding (XB) donors use two types (I and II) of intramolecular hydrogen bonding (HB) to preorganize structures and increase the efficiency of halide anion recognition. Herein, several XB donors with and without preorganization function were studied. The amine group was introduced to form type I intramolecular HBs (inside of the binding site) for cationic XB donors, and the hydroxyl group was employed to provide type II intramolecular HBs (outside of the binding site) for neutral XB donors. From energetic prospective, the complexation between the receptors and halide anions was enhanced with the preorganization function, which is mainly contributed by the improved coplanarity of the donor geometries. The type II intramolecular HBs are predicted to be much stronger than the type I intramolecular HBs, and the coplanarity of the preorganization structures including type II intramolecular HBs would be further improved with the binding of halide anions. We hope that the results reported herein will assist in the application of preorganization in anion recognition process.
WOS关键词MAIN-GROUP THERMOCHEMISTRY ; DENSITY FUNCTIONALS ; NONCOVALENT INTERACTIONS ; SECONDARY STRUCTURE ; ANION RECOGNITION ; BASIS-SETS ; RECEPTOR ; PERFORMANCE ; DISPERSION ; CAVITANDS
资助项目National Natural Science Foundation of China[91834301]
WOS研究方向Chemistry ; Crystallography
语种英语
WOS记录号WOS:000556450000001
出版者SPRINGER/PLENUM PUBLISHERS
源URL[http://119.78.100.183/handle/2S10ELR8/292237]  
专题中国科学院上海药物研究所
通讯作者Zhang, Shaoze; Lu, Yunxiang
作者单位1.Kunming Univ Sci & Technol, Natl Engn Lab Vacuum Met, Kunming 650093, Yunnan, Peoples R China
2.Chinese Acad Sci, Drug Discovery & Design Ctr, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China
3.East China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China
4.East China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China
推荐引用方式
GB/T 7714		 Huang, Yanling,Zhang, Shaoze,Xu, Zhijian,et al. Preorganization-enhanced halogen bonding via intramolecular hydrogen bonding: a theoretical study[J]. STRUCTURAL CHEMISTRY,2020:11.
APA Huang, Yanling,Zhang, Shaoze,Xu, Zhijian,Liu, Honglai,&Lu, Yunxiang.(2020).Preorganization-enhanced halogen bonding via intramolecular hydrogen bonding: a theoretical study.STRUCTURAL CHEMISTRY,11.
MLA Huang, Yanling,et al."Preorganization-enhanced halogen bonding via intramolecular hydrogen bonding: a theoretical study".STRUCTURAL CHEMISTRY (2020):11.

入库方式： OAI收割

来源：上海药物研究所

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