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Tracking the Micro-Heterogeneity and Hydrogen-bonding Interactions in Hydroxyl-Functionalized Ionic Liquid Solutions: A Combined Experimental and Computational Study
Zhang, Yaqin1,4; Tan, Xin1; Ding, Weilu1; Wang, Yanlei1; He, Hongyan1,3; Yu, Zhiwu2
2021-08-04
Source PublicationCHEMPHYSCHEM
ISSN1439-4235
Pages10
AbstractIonic 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.
Keywordionic liquid non-ideality excess infrared heterogeneity hydrogen bonding
DOI10.1002/cphc.202100395
Language英语
WOS KeywordBINARY-MIXTURES ; ACETONITRILE ; FIXATION ; STRENGTH ; CLUSTERS ; SYSTEMS ; LIGNIN ; WATER
Funding ProjectNational 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 Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational 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
WOS IDWOS:000680923600001
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/49533
Collection中国科学院过程工程研究所
Corresponding AuthorHe, Hongyan; Yu, Zhiwu
Affiliation1.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
Recommended Citation
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.
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