Calculation of autoprotolysis constants and solvent effect using AB Initio method for water-ethanol mixture

Abstract

The autoprotolysis constants (pK_ap) of water-ethanol mixtures containing 10-90 % v/v of ethanol have been measured at 298.15 K using ab initio and density functional theory (DFT) methods. Basis sets at the B3LYP/6-31+G(d) level of theory were used for calculations. These data show that water-ethanol mixtures are more basic media than pure water and the pK_ap value of this media increases with addition of ethanol. The effect of the dielectric constant of investigated mixture solvent on the autoprotolysis constant was described employing Yasuda-Shedlovsky procedure.