Thermochemistry of Imidazolium-Based Ionic Liquids:Experiment and First-Principles Calculations

Published

September 16, 2010

Author(s)

Chris D. Muzny, Sergey P. Verevkin, Vladimir N. Emel'yanenko, Dzmitry H. Zaitsau, Andreas Heintz, Michael D. Frenkel

Abstract

In this work the molar enthalpy of formation of the ionic liquid ethyl-methylimidazolium dicyanoamide in the gaseous phase [C2MIM][N(CN)2] was measured by means of combustion calorimetry and enthalpy of vaporization using transpiration. Available scarce primary experimental results on enthalpies of formation of imidazolium based ionic liquids with the cation [CnMIM] (where n= 2 and 4) and anions [N(CN)2], [NO3] and [NTf2] were collected and checked for consistency using group additivity procedure. First-principles calculations of the enthalpies of formation in the gaseous phase for the ionic liquids with the common cation [CnMIM] (where n= 2 and 4) and with the anions [N(CN)2], [NO3], [NTf2] , [Cl], [BF4] and [PF6] have been performed using the G3MP2 theory. It has been established, that the gaseous phase enthalpies of formation of these ionic liquids obey the group additivity rules.

Citation

Physical Chemistry Chemical Physics

Volume

12

Pub Type

Journals

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Keywords

Ionic liquids, combustion calorimetry, enthalpy of formation, enthalpy of vaporization, first-principles calculations

Citation

Muzny, C. , Verevkin, S. , Emel'yanenko, V. , Zaitsau, D. , Heintz, A. and Frenkel, M. (2010), Thermochemistry of Imidazolium-Based Ionic Liquids:Experiment and First-Principles Calculations, Physical Chemistry Chemical Physics, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=905595 (Accessed March 21, 2025)