Structure and interaction properties of MBIL [Bmim][FeCl4] and methanol: A combined FTIR and simulation study

doi:10.1016/j.molliq.2020.113061

	Structure and interaction properties of MBIL [Bmim][FeCl4] and methanol: A combined FTIR and simulation study
	Zhang, Yaqin 2; Zhang, Tian 2,3; Huo, Feng 2; Wang, Yanlei 2; Li, Xuehui 3; He, Hongyan 1,2
刊名	JOURNAL OF MOLECULAR LIQUIDS
	2020-07-01
卷号	309 页码:10
关键词	Metal-based ionic liquid Excess infrared Hydrogen-bonding interaction DFT MD
ISSN号	0167-7322
DOI	10.1016/j.molliq.2020.113061
英文摘要	Ionic liquids (ILs) arc a kind of novel solvents of which some are green with many possible applications, e.g., as efficient catalyst. Structures and properties of ILs arc determined by coulomb and van der Waals interactions and also by hydrogen-bonding between cations and anions. Particularly, metal-based ionic liquids (MBILs) exhibit excellent catalytic properties in the lignin conversions due to their superiority in paramagnetism, Lewis acidity, and electrochemistry. Nevertheless, the structural properties of MBILs are scarcely understood. Therefore, the hydrogen-bonding interactions between [Bmim][FeCl4] and methanol at different concentration were studied in this work by using excess infrared spectroscopy, density functional theory (DFT) and molecular dynamics (MD) simulations. The results showed that hydrogen-bonding interactions between cations and anions of [Bmim][FeCl4] were gradually weakened with increasing the concentration of methanol. However, cations and anions tended to bind together because of the original stable hydrogen-bonding network when the mole fraction of methanol was <0.2. The MD simulations verified that [Bmim][FeCl4] could be dissociated into individual ions when the molar ratio of methanol to [Bmim][FeCl4] exceeded 2 for the reason that methanol simultaneously interacted with cations and anions of [Bmim][FeCl4]. Due to the electron-donating group (-CD3), which made positive contributions to the stability of the O-D center dot center dot center dot Cl hydrogen bond, methanol had priority to interacting with [FeCl4](-) anions. It was found that [Bmim][FeCl4] ion clusters, [Bmim][FeCl4]-methanol complex, and the free ions were the primary aggregation forms in the mixed systems. We hope that the findings obtained from this work can give an in-depth understanding of the hydrogen-bonding interactions between MBILs and methanol, which can take advantage of MBILs as a functional medium. (C) 2020 Published by Elsevier B.V.
资助项目	National Science Fund for Excellent Young Scholars[21922813] ; Beijing Natural Science Foundation[2182068] ; National Science Foundation of China[21736003] ; National Science Foundation of China[21776278] ; DNL Cooperation Fund, CAS[DNL180202] ; Youth Innovation Promotion Association, CAS[2017066]
WOS关键词	HYDROGEN-BONDING INTERACTIONS ; IONIC-LIQUID ; PROTON-TRANSFER ; BINARY-SYSTEMS ; FORCE-FIELD ; ABSORPTION ; TEMPERATURE ; SEPARATION ; TETRAFLUOROBORATE ; ACETONITRILE
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000544211600004
资助机构	National Science Fund for Excellent Young Scholars ; Beijing Natural Science Foundation ; National Science Foundation of China ; DNL Cooperation Fund, CAS ; Youth Innovation Promotion Association, CAS
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/41336]
专题	中国科学院过程工程研究所
通讯作者	Li, Xuehui; He, Hongyan
作者单位	1.Dalian Natl Lab Clean Energy, Dalian 11602311602, Peoples R China 2.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, CAS Key Lab Green Proc & Engn,State Key Lab Multi, Beijing 100190, Peoples R China 3.South China Univ Technol, State Key Lab Pulp & Paper Engn, Sch Chem & Chem Engn, Guangzhou 510640, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Yaqin,Zhang, Tian,Huo, Feng,et al. Structure and interaction properties of MBIL [Bmim][FeCl4] and methanol: A combined FTIR and simulation study[J]. JOURNAL OF MOLECULAR LIQUIDS,2020,309:10.
APA	Zhang, Yaqin,Zhang, Tian,Huo, Feng,Wang, Yanlei,Li, Xuehui,&He, Hongyan.(2020).Structure and interaction properties of MBIL [Bmim][FeCl4] and methanol: A combined FTIR and simulation study.JOURNAL OF MOLECULAR LIQUIDS,309,10.
MLA	Zhang, Yaqin,et al."Structure and interaction properties of MBIL [Bmim][FeCl4] and methanol: A combined FTIR and simulation study".JOURNAL OF MOLECULAR LIQUIDS 309(2020):10.