咪唑醋酸离子液体热力学性质的理论研究

doi:10.3866/PKU.WHXB201605123

Abstract

Abstract:

Imidazolium acetate ionic liquids have a wide range of applications in catalysis, electrochemistry and extraction, and an improved understanding of their thermodynamic properties will provide a theoretical basis for future usages in related fields. In this work, density functional theory (DFT) and the Born-Fajans-Haber (BFH) cycle were used to study the thermodynamic properties of imidazolium acetate ionic liquids [C_nmim][OAc] (n=1-6). The dissociation, vaporization, latticeand solvation phase transition enthalpies of these liquids were calculated and compared with the corresponding experimental values. The dissociation enthalpies were determined using DFT at the B3LYP/6-311+G(d, p) and M062X/TZVP levels, and the results were compared with literature values. In addition, enthalpy of vaporization values were obtained from molecular volumesin conjunction with enthalpic corrections to the total gas-phase energy and Matlab fitting parameters, and the results were in good agreement with experimental data. Lastly, using the Jenkins formula, the lattice energies and the corresponding lattice enthalpies were determined, while the solvation enthalpies were calculated by employing the BFH cycle.

Key words: Density functional theory, Functionalized ionic liquid, Born-Fajans-Haber cycle, Dissociation enthalpy, Vaporization enthalpy, Lattice enthalpy, Solvation enthalpy

Yang WU,Li-Li YUE,Qiao-Zhen LIU,Xia WANG. A Theoretical Study of the Thermodynamic Properties of Imidazolium Acetate Ionic Liquids[J]. Acta Phys. -Chim. Sin. 2016, 32(8), 1960-1966. doi: 10.3866/PKU.WHXB201605123

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A Theoretical Study of the Thermodynamic Properties of Imidazolium Acetate Ionic Liquids

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