Tracking the Micro-Heterogeneity and Hydrogen-bonding Interactions in Hydroxyl-Functionalized Ionic Liquid Solutions: A Combined Experimental and Computational Study

doi:10.1002/cphc.202100395

	Tracking the Micro-Heterogeneity and Hydrogen-bonding Interactions in Hydroxyl-Functionalized Ionic Liquid Solutions: A Combined Experimental and Computational Study
	Zhang, Yaqin 1,4; Tan, Xin 1; Ding, Weilu 1; Wang, Yanlei 1; He, Hongyan 1,3; Yu, Zhiwu 2
刊名	CHEMPHYSCHEM
	2021-08-04
页码	10
关键词	ionic liquid non-ideality excess infrared heterogeneity hydrogen bonding
ISSN号	1439-4235
DOI	10.1002/cphc.202100395
英文摘要	Ionic liquids (ILs) are an important class of media that are usually used in combination with polar solvents to reduce costs and tune their physicochemical properties. In this regard, it is essential to understand the influence of adding solvents on the properties of ILs. In this work, the micro-heterogeneity and H-bonding interactions between a hydroxyl-functionalized IL, [HOEmim][TFSI], and acetonitrile (ACN) were investigated by attenuated total reflection Fourier transform infrared spectroscopy and molecular simulations. All studied IL-ACN mixtures were found to deviate from the ideal mixtures. The degree of deviations reaches the maximum at about x(ACN)=0.7 with the presence of both homogeneous clusters of pure IL/ACN and heterogeneous clusters of IL-ACN. With the addition of ACN to IL, the mixtures undergo the transformation from "ACN solvated in [HOEmim][TFSI]" to "[HOEmim][TFSI] solvated in ACN". It is found that the newly formed H-bonding interactions between the IL and ACN is the main factor that contributes to the red shifts of O-H, C-2-H, C-4,C-5-H, and C-alkyl-H of [HOEmim](+) cation, and the blue shifts of C-D, C equivalent to N of ACN, and C-F, S=O of [TFSI](-) anion. These in-depth studies on the mixtures of hydroxyl-functionalized IL and acetonitrile would help to understand the micro-heterogeneity and H-bonding interactions of miscible solutions and shed light on exploring their applications.
资助项目	National Science Fund for Excellent Young Scholars[21922813] ; National Natural Science Foundation of China[21733011] ; National Natural Science Foundation of China[21834006] ; National Natural Science Foundation of China[21890762] ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences[IAGM2020C16] ; Youth Innovation Promotion Association of CAS[2017066]
WOS关键词	BINARY-MIXTURES ; ACETONITRILE ; FIXATION ; STRENGTH ; CLUSTERS ; SYSTEMS ; LIGNIN ; WATER
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000680923600001
资助机构	National Science Fund for Excellent Young Scholars ; National Natural Science Foundation of China ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences ; Youth Innovation Promotion Association of CAS
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/49532]
专题	中国科学院过程工程研究所
通讯作者	He, Hongyan; Yu, Zhiwu
作者单位	1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Key Lab Green Proc & Engn,Beijing Key Lab Ion Liq, Beijing 100190, Peoples R China 2.Tsinghua Univ, Dept Chem, MOE Key Lab Bioorgan Phosphorous Chem & Chem Biol, Beijing 100084, Peoples R China 3.Chinese Acad Sci, Innovat Acad Green Manufacture, Beijing 100190, Peoples R China 4.City Univ Hong Kong, Dept Mat Sci & Engn, Hong Kong, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Yaqin,Tan, Xin,Ding, Weilu,et al. Tracking the Micro-Heterogeneity and Hydrogen-bonding Interactions in Hydroxyl-Functionalized Ionic Liquid Solutions: A Combined Experimental and Computational Study[J]. CHEMPHYSCHEM,2021:10.
APA	Zhang, Yaqin,Tan, Xin,Ding, Weilu,Wang, Yanlei,He, Hongyan,&Yu, Zhiwu.(2021).Tracking the Micro-Heterogeneity and Hydrogen-bonding Interactions in Hydroxyl-Functionalized Ionic Liquid Solutions: A Combined Experimental and Computational Study.CHEMPHYSCHEM,10.
MLA	Zhang, Yaqin,et al."Tracking the Micro-Heterogeneity and Hydrogen-bonding Interactions in Hydroxyl-Functionalized Ionic Liquid Solutions: A Combined Experimental and Computational Study".CHEMPHYSCHEM (2021):10.