Use of ab Initio Calculations toward the Rational Design of Room Temperature Ionic Liquids was written by Turner, Elizabeth A.;Pye, Cory C.;Singer, Robert D.. And the article was included in Journal of Physical Chemistry A in 2003.Category: imidazoles-derivatives This article mentions the following:
Ionic liquids are gaining substantial interest as alternative reaction media. Despite the overwhelming amount of evidence suggesting a relation between their structure and m.p., there still remains the problem of selectively choosing a particular ionic pair that will produce a liquid at room temperature Ionic liquids based on 1-alkyl-3-methylimidazolium halides were studied using ab initio calculations using Gaussian 98 and the 6-31G* and 6-31+G* basis sets. The calculated interaction energy increases in magnitude with decreasing alkyl chain length at the Hartree-Fock level, although no trend was found to exist with increasing anionic radius. Correlations between m.p. and interaction energy were studied. Linear trends exist in the 1-n-butyl-3-methylimidazolium (Bmim) halide series as well as the 1-alkyl-3-methylimidazolium iodide series. In the experiment, the researchers used many compounds, for example, 1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8Category: imidazoles-derivatives).
1-Methyl-3-propylimidazolium Chloride (cas: 79917-89-8) belongs to imidazole derivatives. Imidazole derivatives generally have good solubility in protic solvents. Simple imidazole derivatives, such as 1H-imidazole, 2-methyl-1H-imidazole, and 1,2-dimethylimidazole, have very high solubility in water. Many drugs contain an imidazole ring, such as certain antifungal drugs, the nitroimidazole series of antibiotics, and the sedative midazolam.Category: imidazoles-derivatives
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem