Using the quantitative structure-property relationship to correlate the infinite dilution activity coefficients of organic compounds in 1-ethyl-3-methylimidazolium diethylphosphate

摘要

On the basis of the quantitative structure-property relationship (QSPR) method and the quantum chemical descriptors including molecular van der Waals volume (V_(mc)), dipole moments (μ), the most negative formal charge in solute molecule (q~-), and the most positive formal charge on a hydrogen atom in solute molecule (q~+) of organic compounds, the values of activity coefficients at infinite dilution, γ_i~∞, for 16 solutes in ionic liquid 1-ethyl-3-methylimidazolium diethylphosphate ([EMIM][DEP]) at 323.15 K were correlated with the descriptors. The result showed that the QSPR model had a good correlation and could successfully describe γ_i~∞. The quantitative relationship between organic molecular structure and γ_i~∞ in [EMIM][DEP] was obtained and the correlation parameters were analyzed to understand the interactions that affect activity coefficients at infinite dilution.