Emel'yanenko Vladimir N, Verevkin Sergey P, Heintz Andreas, Voss Karsten, Schulz Axel
Department of Physical Chemistry, University of Rostock, Hermannstrasse 14, 18051 Rostock, Germany.
J Phys Chem B. 2009 Jul 23;113(29):9871-6. doi: 10.1021/jp901272k.
In this work data of the molar enthalpies of formation of the ionic liquid 1-methylimidazolium nitrate [H-MIM][NO3] was measured by means of combustion calorimetry. The molar enthalpy of fusion of [H-MIM][NO3] was measured using DSC. Experiments to vaporize the ionic liquid into vacuum or nitrogen stream in order to obtain vaporization enthalpy have been performed. Ab initio calculations of the enthalpy of formation in the gaseous phase have been performed for the ionic species using the G3MP2 theory. The combination of traditional combustion calorimertry with modern high-level ab initio calculations allow the determination of the molar enthalpy of vaporization of the ionic liquid under study. The ab initio calculations indicate that [H-MIM][NO3] is most probably separated into the neutral species methyl-imidazole and HNO3 in the gaseous phase at conditions of the vaporization experiments.
在这项工作中，通过燃烧量热法测量了离子液体1-甲基咪唑鎓硝酸盐[H-MIM][NO₃]的摩尔生成焓数据。使用差示扫描量热法（DSC）测量了[H-MIM][NO₃]的摩尔熔化焓。已经进行了将离子液体蒸发到真空或氮气流中以获得蒸发焓的实验。使用G3MP2理论对离子物种的气相生成焓进行了从头算。传统燃烧量热法与现代高水平从头算的结合使得能够确定所研究离子液体的摩尔蒸发焓。从头算表明，在蒸发实验条件下，[H-MIM][NO₃]在气相中最有可能分解为中性物种甲基咪唑和HNO₃。
