Aqueous and water-ethanol solvents acid benzoic solutions Conductivity: experimental and theoretical studies

Abstract

The present work reports the study of the conductivity of aqueous and water-ethanol solvents benzoic acid solutions. The experimental data obtained from conductivity measurements for different concentrations, temperatures and dielectric constants were analysed and EXCEL software was used to find the best fitting curves. Quantum chemical approach, realised using Density Functional Theory (DFT) based on B3LYP functional and 6-311 G(d, p) basis set led to global parameters as EHOMO (highest occupied molecular orbital), ELUMO (lowest unoccupied molecular orbital), ΔE (energy gap), µ (dipole moment), χ (electronegativity), η (global hardness) and S (global softness). A QSPR approach based on the non-linear Lukovits model was also established between conductivity σ and some molecular parameter sets.