Density functional theory response to the calculation of electrode potentials of quinones in non-aqueous solution of acetonitrile

Abstract

Electrode potentials in non-aqueous solution of acetonitrile are computed theoretically for quinones by using density functional theory at the level of B3LYP and employing 6-31G(d,p) basis set. Frequency calculations have been carried out and thermal corrections and entropies have been taken into account. Polarizable continuum model is used to describe the solvent. Analysis of correlation between experimental electrode potentials and calculated molecular descriptors has also been studied and notable relations have been found between electrode potentials and the eigenvalues of specific molecular orbitals.