Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor

doi:10.3390/cryst6030031

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	Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor
	Wang, Jing 2; Gu, Jiande1 ; Hossain, Md. Alamgir 3; Leszczynski, Jerzy 2
刊名	CRYSTALS
	2016-03
卷号	6 期号:3
关键词	hydrogen bonds halides azamacrocyclic receptor DFT
ISSN号	2073-4352
DOI	10.3390/cryst6030031
文献子类	Article
英文摘要	Hydrogen bonds in two halides encapsulated by an azamacrocyclic receptor were studied in detail by the density functional theory (DFT) approaches at B3LYP/6-311++G(d,p) and M06-2X/6-311++G(d,p) levels. The atoms in molecules (AIM) theory and the electron density difference maps were applied for characterizing the hydrogen bond patterns. The results suggest that the fluoride complex has a unique binding pattern which shows a hydrogen bond augmented with ionic bond characteristics.
资助项目	NSF CREST Interdisciplinary Nanotoxicity Center NSF-CREST-Grant[HRD-0833178] ; NSF-EPSCoR Award[362492-190200-01-0903787] ; National Science Foundation[OCI-1053575] ; XSEDE award[DMR110088]
WOS关键词	DENSITY FUNCTIONALS ; AB-INITIO ; NONCOVALENT INTERACTIONS ; HALIDE ANIONS ; RECOGNITION ; COMPLEXES ; BINDING ; WATER ; THERMOCHEMISTRY ; MOLECULES
WOS研究方向	Crystallography ; Materials Science
语种	英语
出版者	MDPI AG
WOS记录号	WOS:000373533400001
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/276112]
专题	药物发现与设计中心中科院受体结构与功能重点实验室新药研究国家重点实验室
通讯作者	Leszczynski, Jerzy
作者单位	1.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Design & Discovery Ctr, State Key Lab Drug Res, Shanghai 201203, Peoples R China; 2.Jackson State Univ, Dept Chem, Interdisciplinary Nanotox Ctr, Jackson, MS 39217 USA; 3.Jackson State Univ, Dept Chem & Biochem, Jackson, MS 39217 USA
推荐引用方式 GB/T 7714	Wang, Jing,Gu, Jiande,Hossain, Md. Alamgir,et al. Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor[J]. CRYSTALS,2016,6(3).
APA	Wang, Jing,Gu, Jiande,Hossain, Md. Alamgir,&Leszczynski, Jerzy.(2016).Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor.CRYSTALS,6(3).
MLA	Wang, Jing,et al."Theoretical Studies on Hydrogen Bonds in Anions Encapsulated by an Azamacrocyclic Receptor".CRYSTALS 6.3(2016).