Cho, Chul-Woong published the artcileIn silico prediction and analysis of dielectric constant of ionic liquids, Quality Control of 79917-90-1, the publication is Korean Journal of Chemical Engineering (2022), 39(6), 1651-1657, database is CAplus.
Ionic liquids (ILs) are a class of chems. comprising cations and anions whose properties can be controlled by modifying their chem. structure, which enables a wide range of applications. Among the attractive properties of ILs, dielec. permittivity provides important information related to material solvation and capacitor characteristics. Because there are several ILs and a need to understand the structural effect on their properties, prediction model(s) should be developed. For this, we employed the linear free-energy relationship (LFER) equation to predict the dielec. constant of ILs. In the modeling, we used in silico calculated mol. descriptors because the empirically LFER estimated descriptors were limited. The results revealed that the developed model could predict the dielec. constant with an R2 of 0.882. From the developed model, it was observed that the dielec. constant was more affected by the structure of cations compared to that of anions. In addition, the H-bonding acidity of the cation and basicity of the anion contributed to the dielec. property of ILs, and the dipolarity/polarizability of cations and anions was also important in the prediction. The predictive model is expected to be useful for designing IL structures considering the dielec. constant
Korean Journal of Chemical Engineering published new progress about 79917-90-1. 79917-90-1 belongs to imidazoles-derivatives, auxiliary class Ionic Liquid,Ionic Liquid, name is 3-Butyl-1-methyl-1H-imidazol-3-ium chloride, and the molecular formula is C8H15ClN2, Quality Control of 79917-90-1.
Referemce:
https://en.wikipedia.org/wiki/Imidazole,
Imidazole | C3H4N2 – PubChem