RETRACTED: Determination of the electrode potentials for substituted 1,2-dihydroxybenzenes in aqueous solution: Theory and experiment

Abstract

Electrode potential of 1,2-dihydroxybenzene derivatives, an important biological molecules, in aqueous solution is computed theoretically using density functional theory (DFT) at the level of B3LYP and by employing the 6-31G(d,p) basis set. It was also obtained experimentally with the aim of an electrochemical technique (cyclic voltammetry). Frequency calculations have been carried out and thermal corrections and entropies have been taken into account, in the calculations. The polarizable continuum model is used to describe the solvent. The theoretical and experimental values for the standard electrode potential of the studied 1,2-dihydroxybenzenes are in excellent agreement with each other and there is only a 0.009 V discrepancy between experimental and theoretical results. The agreement mutually verifies the accuracy of the experimental method and the validity of the applied mathematical model. Analysis of correlation between the experimental electrode potentials and the calculated molecular descriptors has also been performed and notable relations have been found between the electrode potentials and the eigenvalues of the specific molecular orbitals.