A combination of FTIR and DFT to study the microstructure properties of ionic liquid–acetonitrile–methanol systems

The CH3CN–CH3OD complex broken out by the IL is the cause of the breaking azeotropy of the methanol–acetonitrile mixtures. [Display omitted] •The structural properties of IL-azeotrope (acetonitrile–methanol) mixtures are studied.•Mixing process is nonideality with interaction occurring between three...

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Published in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2024-01, Vol.305, p.123525, Article 123525
Main Authors: Chai, Yu, Zheng, Xiao-Ping, Du, Ya-Peng, Zhou, Yu, Zheng, Yan-Zhen
Format: Article
Language:English
Subjects:
Acetonitrile–methanol azeotropic system
Density functional theory
Excess spectroscopy
Interaction
Ionic liquid
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Summary:The CH3CN–CH3OD complex broken out by the IL is the cause of the breaking azeotropy of the methanol–acetonitrile mixtures. [Display omitted] •The structural properties of IL-azeotrope (acetonitrile–methanol) mixtures are studied.•Mixing process is nonideality with interaction occurring between three components.•The species transformation with the adding IL was identified.•The nature of the phase equilibrium changes in the azeotrope was revealed. Understanding the structural properties of ionic liquids (ILs) in azeotrope mixtures is crucial for designing and synthesizing IL entrainers tailored for extractive distillation. While extensive research has been conducted to comprehend the molecular properties of IL systems, much of this work has been limited to IL-cosolvent binary mixtures and fails to fully capture the essence of breaking azeotropy. In this study, we utilized Fourier-transform infrared spectroscopy (FTIR) and density functional theory (DFT) calculations to study the microstructure of the IL-azeotropic system. Leveraging the high resolution of excess spectroscopy and employing the methanol hydroxyl group as an effective probe, our research focused on the IL–acetonitrile–methanol mixtures. This approach enabled us to pinpoint species transformations during the mixing process, revealing the nature of phase equilibrium changes within the azeotrope. Consequently, our findings offer valuable insights into the microstructures of multicomponent solutions.
ISSN:1386-1425
DOI:10.1016/j.saa.2023.123525