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

doi:10.1016/j.comptc.2013.11.015

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	Strong halogen bonds between halo-perfluorobenzenes (C6F5X) and pyridine molecules: A combined theoretical and crystallographic data study
	Shi, Qiaocui 4; Su, Hairong 2,3; Liu, Yingtao 1; Wu, Weihong 2,3; Lu, Yunxiang 2,3
刊名	COMPUTATIONAL AND THEORETICAL CHEMISTRY
	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
DOI	10.1016/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.
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关键词	DENSITY FUNCTIONALS ; COMPLEXES ; HYDROGEN ; CHEMISTRY ; DONORS
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000331345800012
内容类型	期刊论文
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.