Prediction of dielectric constant of ionic liquids

Anna Rybińska-Fryca , Anita Sosnowska , Tomasz Puzyn

Abstract

Ionic liquids are compounds commonly used as solvents in many fields of chemistry such as electrochemistry or separation techniques. One of the crucial properties for accommodation of the appropriate solvent to the specific process, is the solvation power of the solvent. It is usually expressed by the polarity and could bemeasured by the dielectric constant value (ε). Unfortunately, in case of ionic liquids there is a lack of available experimental data for dielectric constant. For that reason, this work presents a new approach that allows to find relationship between structural features and dielectric constant value. Our approach is based on the quantitative structure– property relationship (QSPR) method, therefore no additional experimental data is required. In this study, we found that both the ions have impact on the modeled value. Structural features like size, branching and polarizability play the main role in case of cation. However, the mass and shape of the anion are also important. Additionally, predictive ability of our approach was tested by using external data set. Moreover, the developed QSPR model have been additionally applied for estimating dielectric constant for new computationally designed 15,000 ionic liquids.
Author Anna Rybińska-Fryca PChŚ
Anna Rybińska-Fryca,,
- Laboratory of Environmental Chemometrics
, Anita Sosnowska PChŚ
Anita Sosnowska,,
- Laboratory of Environmental Chemometrics
, Tomasz Puzyn PChŚ
Tomasz Puzyn,,
- Laboratory of Environmental Chemometrics
Journal seriesJournal of Molecular Liquids, ISSN 0167-7322
Issue year2018
Vol260
Pages57-64
Publication size in sheets0.5
Keywords in Englishionic liquids, dielectric constant, QSPR
DOIDOI:10.1016/j.molliq.2018.03.080
URL https://doi.org/10.1016/j.molliq.2018.03.080
Languageen angielski
Score (nominal)30
ScoreMinisterial score = 30.0, 12-04-2018, ArticleFromJournal
Ministerial score (2013-2016) = 30.0, 12-04-2018, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 3.648 (2) - 2016=3.187 (5)
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