Study on solute-solvent interactions in the aqueous solutions containing guaifenesin drug, sodium chloride and potassium chloride salts in viewpoint of volumetric, electrical conductivity properties and quantum computing

摘要

Sodium and potassium ions have an important role in controlling the blood pressure in the body. Potassium ion along with sodium ion regulates the water and the acid-base balances in the tissues and blood. In this work, solute-solvent interactions in the aqueous solutions containing the guaifenesin drug (GG), NaCl and KCl salts were studied. To reach this purpose, the density and electrical conductivity data for GG drug in water and aqueous solutions of NaCl and KCl were measured within salt and drug molality range of (0.05, 0.1, and 0.15) mol kg(-1) at T= (298.15, 308.15 and 318.15) K. The apparent molar volumes (V-phi) were calculated from density data. These data were analysed with Redlich-Meyer equation to find the limiting apparent molar volume. The low concentration Chemical Model (lcCM) was used for evaluating the limiting values of the molar conductivity (A(0)), the association constant (K-a) and the standard Gibbs energy for the ion-association process. We also optimized the structures and calculated the Gibbs energies of considered molecules in gas phase with Gaussian 03 W using the Hartree-Fock approximation with 6-311G basis set. Tomasi's polarized continuum model (PCM) with basis set of 6-311G was used for optimizing and calculating the Gibbs energies of molecules in aqueous phase. The calculated solvation Gibbs energies were used for elucidating the solute-solvent interactions. (C) 2019 Elsevier Ltd.