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Strong halogen bonds between halo-perfluorobenzenes (C6F5X) and pyridine molecules: A combined theoretical and crystallographic data study

文献类型：期刊论文

作者Shi, Qiaocui4; Su, Hairong2,3; Liu, Yingtao1; Wu, Weihong2,3; Lu, Yunxiang2,3
刊名COMPUTATIONAL AND THEORETICAL CHEMISTRY
出版日期2014
卷号1027页码:79-83
关键词X center dot center dot center dot N halogen bonds M05-2x Electrostatic interactions CSD
ISSN号2210-271X
DOI10.1016/j.comptc.2013.11.015
文献子类Article
英文摘要X center dot center dot center dot N interactions between halo-perfluorobenzenes and pyridine derivatives play a crucial role in halogen-bond-based crystal engineering and supramolecular architecture. In this work, a series of complexes of C6F5X (X = Br and I) with several pyridine molecules, which were extracted from crystal structures, have been calculated at the M05-2x level of theory. It was found that X center dot center dot center dot N interactions in the studied complexes are comparable in strength to medium strong hydrogen bonds. The introduction of electron-withdrawing substituents in pyridine attenuates X center dot center dot center dot N interactions, while the presence of electron-donating substituents enhances these halogen bonds. The quantum theory of atoms in molecules (QTAIM) and electrostatic potential (ESP) analyses were also employed to characterize these interactions. The results showed that electrostatic terms contribute significantly to the formation of X center dot center dot center dot N halogen bonds. Finally, some X-ray crystal structures retrieved from the Cambridge Structural Database (CSD) were selected to provide experimental evidence of present halogen bonds. (C) 2013 Elsevier BM. All rights reserved.
WOS关键词DENSITY FUNCTIONALS ; COMPLEXES ; HYDROGEN ; CHEMISTRY ; DONORS
资助项目Natural Science Foundation of Zhejiang[Y4080223] ; Natural Science Foundation of Shanghai[11ZR1408700] ; National Natural Science Foundation of China[21103047] ; Fundamental Research Funds for the Central Universities of China[00000000]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000331345800012
出版者ELSEVIER SCIENCE BV
源URL[http://119.78.100.183/handle/2S10ELR8/277308]  
专题药物发现与设计中心
通讯作者Lu, Yunxiang
作者单位1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China
2.E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China;
3.E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China;
4.Zhejiang Police Coll, Expt Ctr, Hangzhou 310053, Zhejiang, Peoples R China;
推荐引用方式
GB/T 7714		 Shi, Qiaocui,Su, Hairong,Liu, Yingtao,et al. Strong halogen bonds between halo-perfluorobenzenes (C6F5X) and pyridine molecules: A combined theoretical and crystallographic data study[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2014,1027:79-83.
APA Shi, Qiaocui,Su, Hairong,Liu, Yingtao,Wu, Weihong,&Lu, Yunxiang.(2014).Strong halogen bonds between halo-perfluorobenzenes (C6F5X) and pyridine molecules: A combined theoretical and crystallographic data study.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1027,79-83.
MLA Shi, Qiaocui,et al."Strong halogen bonds between halo-perfluorobenzenes (C6F5X) and pyridine molecules: A combined theoretical and crystallographic data study".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1027(2014):79-83.

入库方式： OAI收割

来源：上海药物研究所

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