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Nitrile group as IR probe to detect the structure and hydrogen-bond properties of piperidinium/pyrrolidinium based ionic liquids and acetonitrile mixtures
Zheng, Yan-Zhen1; Zhou, Yu2; He, Hong-Yan3; Guo, Rui1; Chen, Da-Fu1
2021-01-15
Source PublicationJOURNAL OF MOLECULAR LIQUIDS
ISSN0167-7322
Volume322Pages:9
AbstractThe use of molecular solvents has been proposed as a simple solution to reduce the high viscosities of neat ionic liquids (ILs) and extend the practical applications of ILs. A proper understanding of the structure and intermolecular interaction is of vital importance for the design, optimization and synthesis of ILs systems with tailored properties for specific applications. In this work, the structure and hydrogen-bond features of the representative pyrrolidinium/piperidinium based ILs and acetonitrile mixtures were studied by a combination of Fouriertransform infrared spectroscopy (FTIR) and density functional theory (DFT) calculations. The nu(C N) region is sensitive to the microenvironment and is used as IR probe to detect the structure and hydrogen-bond properties of the two IL-acetonitrile binary systems in the whole concentration range. Positive peaks are observed in the excess IR spectra of nu(C N) region which indicates the non-ideality of the mixing process and the formation of hydrogen-bonded complexes in the mixtures. With the help of deconvolution and DFT calculations, the species transformation in the mixing process can be identified from the excess spectra: When x(CD3CN) is less than 0.90, acetonitrile mainly interacts with the ion pairs and ion clusters of the ILs. Ion clusters are all broken out into ion pairs and the interaction complex is mainly ion pair-CD3CN when x(CD3CN) > 0.90. In the whole concentration range, the CD3CN cannot break apart the strong coulombic interactions between the cation and anion, and the individual cation and anion do not exist in the mixtures. All of the hydrogen-bonds in the ion pair/ion clusteracetonitrile complexes are weak strength, closed shells and electrostatically dominant interactions. (C) 2020 Published by Elsevier B.V.
KeywordIonic liquids Acetonitrile Hydrogen-bond Density functional theory Infrared spectroscopy Excess spectra
DOI10.1016/j.molliq.2020.114548
Language英语
WOS KeywordCELLULOSE DISSOLUTION ; SOLVENT MIXTURES ; BINARY-MIXTURES ; WATER ; TEMPERATURE ; SPECTROSCOPY ; SOLVATION ; ASSOCIATION ; SOLUBILITY ; DYNAMICS
Funding ProjectNational Natural Science Foundation of China[21703035] ; National Natural Science Foundation of China[21703115] ; Hong Kong Scholar Program[XJ2018022] ; National Science Fund for Excellent Young Scholars[21922813] ; Earmarked Fund for China Agriculture Research System[CARS-44-KXJ7] ; Fujian Agriculture and Forestry University Foundation for excellent youth teachers[xjq201715]
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational Natural Science Foundation of China ; Hong Kong Scholar Program ; National Science Fund for Excellent Young Scholars ; Earmarked Fund for China Agriculture Research System ; Fujian Agriculture and Forestry University Foundation for excellent youth teachers
WOS IDWOS:000610834000007
PublisherELSEVIER
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/43491
Collection中国科学院过程工程研究所
Corresponding AuthorHe, Hong-Yan
Affiliation1.Fujian Agr & Forestry Univ, Coll Bee Sci, Fuzhou 350002, Peoples R China
2.Qingdao Univ, Sch Chem & Chem Engn, Qingdao 266071, Peoples R China
3.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, State Key Lab Multiphase Complex Syst,CAS Key Lab, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
Zheng, Yan-Zhen,Zhou, Yu,He, Hong-Yan,et al. Nitrile group as IR probe to detect the structure and hydrogen-bond properties of piperidinium/pyrrolidinium based ionic liquids and acetonitrile mixtures[J]. JOURNAL OF MOLECULAR LIQUIDS,2021,322:9.
APA Zheng, Yan-Zhen,Zhou, Yu,He, Hong-Yan,Guo, Rui,&Chen, Da-Fu.(2021).Nitrile group as IR probe to detect the structure and hydrogen-bond properties of piperidinium/pyrrolidinium based ionic liquids and acetonitrile mixtures.JOURNAL OF MOLECULAR LIQUIDS,322,9.
MLA Zheng, Yan-Zhen,et al."Nitrile group as IR probe to detect the structure and hydrogen-bond properties of piperidinium/pyrrolidinium based ionic liquids and acetonitrile mixtures".JOURNAL OF MOLECULAR LIQUIDS 322(2021):9.
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