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Effect of Ionic Composition on Physicochemical Properties of Mono-Ether Functional Ionic Liquids.

ABSTRACT: Tunable properties prompt the development of different "tailor-made" functional ionic liquids (FILs) for specific tasks. FILs with an ether group are good solvents for many organic compounds and enzymatic reactions. However, ionic composition influences the solubility by affecting the physiochemical properties of these FILs. To address the structure effect, a series of novel FILs with a mono-ether group (ME) based on imidazole were prepared through cationic functionalization and anionic exchange reactions, and characterized by NMR, mass spectroscopy, and Thermogravimetric analysis (TGA). The effect of ionic composition (cationic structure and anions) on density, viscosity, ionic conductivity, electrochemical window, and thermal properties of these ME-FILs were systematically investigated. In general, the viscosity and heat capacity increases with the bigger cationic volume of ME-FILs; in particular, the 2-alkyl substitution of imidazolium enhances the viscosity remarkably, whereas the density and conductivity decrease on the condition of the same [NTf₂]^- anion; For these ME-FILs with the same cations, the density follows the order of [NTf₂]^- > [PF₆]^- > [BF₄]^-. The viscosity follows the order of [PF₆]^- > [BF₄]^- > [NTf₂]^-. Ion conductivity follows the order of [NTf₂]^- ? [BF₄]^- > [PF₆]^-. It is noted that the dynamic density has a good linear relationship with the temperature, and the slopes are the same for all ME-FILs. Furthermore, these ME-FILs have broad electrochemical windows and glass transition temperatures in addition to a cold crystallization and a melt temperature for ME-FIL7. Therefore, the cationic structure and counter anion affect the physicochemical properties of these ME-FILs together.

SUBMITTER: Zhou H

PROVIDER: S-EPMC6749295 | biostudies-literature | 2019 Aug

REPOSITORIES: biostudies-literature

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Effect of Ionic Composition on Physicochemical Properties of Mono-Ether Functional Ionic Liquids.

Zhou Hancheng H Chen Lifei L Wei Zhuo Z Lu Yongjuan Y Peng Cheng C Zhang Bin B Zhao Xiaojuan X Wu Lan L Wang Yanbin Y

Molecules (Basel, Switzerland) 20190827 17

Tunable properties prompt the development of different "tailor-made" functional ionic liquids (FILs) for specific tasks. FILs with an ether group are good solvents for many organic compounds and enzymatic reactions. However, ionic composition influences the solubility by affecting the physiochemical properties of these FILs. To address the structure effect, a series of novel FILs with a mono-ether group (ME) based on imidazole were prepared through cationic functionalization and anionic exchange ...[more]

PMID: 31461950

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Project description:In this study, the physicochemical properties and molecular interactions between zirconium-based metal-organic framework (UiO-66) and three different ionic liquids based on bis(trifluoromethanesulfonyl)imide anion (EMIM+, BMIM+ and OMIM+) was performed via a combined experimental and computational approach. The ionic liquid loaded UiO-66 or IL@UiO-66 was synthesized and characterized to understand the host-guest interaction. Density functional theory calculation was performed to analyse the electronic structure of IL@UiO-66 to provide molecular insight on the dominant interactions occurred in the hybrid material. Results showed that all ILs were successfully incorporated into the micropores of UiO-66. The 3D framework was retained even after loaded with ILs as analyzed from XRD pattern. FTIR spectrum reveals that interactions of ILs with UiO-66 influenced by the alkyl chain length of the cation. The anion has a profound affinity with the UiO-66 due to the presence of electronegative atoms. Phase transition study from DSC suggested that the incorporation of ILs has stabilized the framework of UiO-66 by shifting the endothermic peak to a higher state. These findings were further elaborated with DFT calculation. Geometrical optimizations confirmed the structural parameter changes of UiO-66 when loaded with ILs. These was mainly contributed by the non-covalent interactions which was confirmed by the reduced density gradient scattered plot. Another important findings are the strength of hydrogen bonding at the host-guest interface was influenced by the alkyl chain length. The molecular orbital analysis also shows that the size of alkyl chain influence the reactivity of the hybrid material. The present study provides fundamental insights on the molecular interaction of UiO-66 and ILs as a hybrid material, which can open new possibilities for advanced material for metal-organic framework applications in energy storage system, catalysis, gas storage and medicinal chemistry.

Dataset Information

Effect of Ionic Composition on Physicochemical Properties of Mono-Ether Functional Ionic Liquids.

Publications

Effect of Ionic Composition on Physicochemical Properties of Mono-Ether Functional Ionic Liquids.

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