Noncovalent interactions in halogenated ionic liquids: theoretical study and crystallographic implications

doi:10.1039/c3cp44649b

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	Noncovalent interactions in halogenated ionic liquids: theoretical study and crystallographic implications
	Li, Haiying 1,2; Lu, Yunxiang 1,2; Wu, Weihong 1,2; Liu, Yingtao 3; Peng, Changjun 1,2; Liu, Honglai 1,2; Zhu, Weiliang3
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2013
卷号	15 期号:12 页码:4405-4414
ISSN号	1463-9076
DOI	10.1039/c3cp44649b
文献子类	Article
英文摘要	In recent years, several specific imidazolium-based ionic liquids with halogen substituents on the imidazole ring as well as on the alkyl chains have been reported. In this work, noncovalent interactions in four halogenated ionic liquids, i.e. 2-bromo-/iodo- and 4,5-dibromo-/diiodo-1,3-dimethylimidazolium trifluoromethanesulfonates, were systematically investigated using density functional theory calculations. The structural and energetic properties of the ion pairs for such ionic liquids have been fully examined and compared with the non-halogenated ones. It was found that C-X center dot center dot center dot O halogen bonds, C-H center dot center dot center dot O hydrogen bonds, and electrostatic interactions with the anion located over the imidazole ring in the ion pairs. In addition, the structures and energetics of two ion pairs for such ionic liquids were also explored to reproduce experimental observations. The halogen-bonded ring structures and the conformers with the concurrent C-H center dot center dot center dot O and C-X center dot center dot center dot O contacts were predicted, consistent with the X-ray crystal structures of corresponding organic salts. Finally, the implications of the observed structural and energetic features of ion pairs on the design of halogen-bonding ionic liquids were discussed. The results presented herein should provide useful information in the development of novel halogenated ionic liquids used for specific tasks ranging from organic synthesis to gas absorption.
资助项目	Natural Science Foundation of Shanghai[11ZR1408700] ; National Natural Science Foundation of China[21103047] ; National Basic Research Program of China[2009CB219902] ; Fundamental Research Funds for the Central Universities of China[00000000]
WOS关键词	HYDROGEN-BONDS ; INTERMOLECULAR INTERACTIONS ; CRYSTAL-STRUCTURES ; CO2 ABSORPTION ; AB-INITIO ; SOLVENTS ; CHLORIDE ; DENSITY ; MAGNITUDE ; DESIGN
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000315411200038
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/277807]
专题	药物发现与设计中心
通讯作者	Lu, Yunxiang
作者单位	1.E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China; 2.E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China; 3.Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Li, Haiying,Lu, Yunxiang,Wu, Weihong,et al. Noncovalent interactions in halogenated ionic liquids: theoretical study and crystallographic implications[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2013,15(12):4405-4414.
APA	Li, Haiying.,Lu, Yunxiang.,Wu, Weihong.,Liu, Yingtao.,Peng, Changjun.,...&Zhu, Weiliang.(2013).Noncovalent interactions in halogenated ionic liquids: theoretical study and crystallographic implications.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,15(12),4405-4414.
MLA	Li, Haiying,et al."Noncovalent interactions in halogenated ionic liquids: theoretical study and crystallographic implications".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 15.12(2013):4405-4414.