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

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

College of Chemistry, Liaoning University, Shenyang 110036, P. R. China

Received Date: 29 March 2016
Revised Date: 11 May 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (21373104) and Program for Liaoning Excellent Talents in University, China (LJQ2015042).

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