Sulfur-Containing Ionic Liquids. Rotating-Bomb Combustion Calorimetry and First-Principles Calculations for 1-Ethyl-3-methylimidazolium Thiocyanate

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• 作者：Dzmitry H. Zaitsau ; Vladimir N. Emel’ ; yanenko ; Sergey P. Verevkin ; Andreas Heintz
• 刊名：Journal of Chemical & Engineering Data
• 出版年：2010
• 出版时间：December 9, 2010
• 年：2010
• 卷：55
• 期：12
• 页码：5896-5899
• 全文大小：153K
• 年卷期：v.55,no.12(December 9, 2010)
• ISSN：1520-5134

文摘

The standard molar enthalpy of formation, Δ_fH_m°(l), of the ionic liquid 1-ethyl-3-methylimidazolium thiocyanate has been determined at T = 298.15 K by means of rotating-bomb combustion calorimetry. The enthalpy of formation of this ionic liquid in the gaseous phase, Δ_fH_m°(g), was obtained using the value Δ_fH_m°(l) and the enthalpy of vaporization of 1-ethyl-3-methylimidazolium thiocyanate available from the literature. First-principles calculations of the ionic pair of the ionic liquid 1-ethyl-3-methylimidazolium thiocyanate have been performed using the G3MP2 theory. Close agreement of the molar enthalpy of formation, Δ_fH_m°(g), from experiment and from the high-level first-principles method G3MP2 allows us to conclude that this method seems to be suitable for calculation of the thermodynamic properties of sulfur-containing ionic liquids in the gaseous phase.