Weak energetic effects between halogen and hydrogen bonds in crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules: A computational study

doi:10.1016/j.comptc.2013.10.012

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	Weak energetic effects between halogen and hydrogen bonds in crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules: A computational study
	Wang, Yanhua 3; Li, Haiying 2; Liu, Yingtao 1; Wu, Weihong 2; Lu, Yunxiang 2
刊名	COMPUTATIONAL AND THEORETICAL CHEMISTRY
	2013-12-15
卷号	1026 页码:1-6
关键词	Halogen bonds Hydrogen bonds X-PFCs Energetic effects M05-2x
ISSN号	2210-271X
DOI	10.1016/j.comptc.2013.10.012
文献子类	Article
英文摘要	The interplay between halogen and hydrogen bonds in certain crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules has been investigated by means of the DFT/M05-2x method. Very weak energetic effects are observed in the studied complexes, which indicates that the two kinds of noncovalent interactions have some additive aspects. These effects have been fully examined by the geometric and energetic features of the complexes. (C) 2013 Elsevier B.V. All rights reserved.
资助项目	Natural Science Foundation of Shanghai[11ZR1408700] ; National Natural Science Foundation of China[21103047] ; Fundamental Research Funds for the Central Universities of China[00000000] ; [2012E80002]
WOS关键词	ANION-PI ; BIOLOGICAL RECOGNITION ; DENSITY FUNCTIONALS ; AROMATIC RINGS ; COOPERATIVITY ; COMPLEXES ; INTERPLAY ; BR ; CL
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000328434200001
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/277334]
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, Key Lab Adv Mat, Shanghai 200237, Peoples R China; 3.Zhejiang Shuren Univ, Coll Biol & Environm Engn, Hangzhou 310015, Zhejiang, Peoples R China;
推荐引用方式 GB/T 7714	Wang, Yanhua,Li, Haiying,Liu, Yingtao,et al. Weak energetic effects between halogen and hydrogen bonds in crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules: A computational study[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2013,1026:1-6.
APA	Wang, Yanhua,Li, Haiying,Liu, Yingtao,Wu, Weihong,&Lu, Yunxiang.(2013).Weak energetic effects between halogen and hydrogen bonds in crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules: A computational study.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1026,1-6.
MLA	Wang, Yanhua,et al."Weak energetic effects between halogen and hydrogen bonds in crystal structures of halo-perfluorobenzenes (X-PFCs) and pyrazine molecules: A computational study".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1026(2013):1-6.