Going Full Circle: Phase-Transition Thermodynamics of Ionic Liquids was written by Preiss, Ulrich;Verevkin, Sergey P.;Koslowski, Thorsten;Krossing, Ingo. And the article was included in Chemistry – A European Journal in 2011.COA of Formula: C7H13ClN2 This article mentions the following:
The authors present the full enthalpic phase transition cycle for ionic liquids (ILs) as examples of non-classical salts. The cycle was closed for the lattice, solvation, dissociation, and vaporization enthalpies of 30 different ILs, relying on as much exptl. data as was available. High-quality dissociation enthalpies were calculated at the G3 MP2 level. From the cycle, the authors could establish, for the first time, the lattice and solvation enthalpies of ILs with imidazolium ions. For vaporization, lattice, and dissociation enthalpies, the authors also developed new prediction methods in the course of their investigations. Here, as only single-ion values need to be calculated and the tedious optimization of an ion pair can be circumvented, the computational time is short. For the vaporization enthalpy, a very simple approach was found, using a surface term and the calculated enthalpic correction to the total gas-phase energy. For the lattice enthalpy, the most important constituent proved to be the calculated conductor-like screening model (COSMO) solvation enthalpy in the ideal elec. conductor. A similar model was developed for the dissociation enthalpy. According to this assessment, the typical error of the lattice enthalpy would be 9.4 kJ mol-1, which is less than half the deviation the authors get when using the (optimized) Kapustinskii equation or the recent volume-based thermodn. (VBT) theory. In contrast, the non-optimized VBT formula gives lattice enthalpies 20 to 140 kJ mol-1 lower than the ones assessed in the cycle, because of the insufficient description of dispersive interactions. These findings show that quantum-chem. calculations can greatly improve the VBT approaches, which were parameterized for simple, inorganic salts with ideally point-shaped charges. The authors suggest the term “augmented VBT”, or “aVBT”, to describe this kind of theor. approach. In the experiment, the researchers used many compounds, for example, 1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8COA of Formula: C7H13ClN2).
1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8) belongs to imidazole derivatives. 1H-imidazole is an imidazole tautomer which has the migrating hydrogen at position 1. It is a conjugate base of an imidazolium cation. It is a conjugate acid of an imidazolide. It is a tautomer of a 4H-imidazole. Many drugs contain an imidazole ring, such as certain antifungal drugs, the nitroimidazole series of antibiotics, and the sedative midazolam.COA of Formula: C7H13ClN2
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem