Experimental and Computational Study on Electrochemical Oxidation of Catechols

摘要

In this work, catechol and some of its derivatives have been studied by means of cyclic voltammetryon a glassy carbon electrode in aqueous solution containing phosphate buffer (pH 2.0) as supportingelectrolyte. The measurements were done at room temperature. The chemical structure of 16 catecholderivatives has been optimized by using of Gaussian 98 program and Quantum Mechanical CalculationAb Initio. Optimization was performed at the #B3LYP/6-311+G** level. The half-wave potentials(E1/2), were correlated with the calculated energies of the highest occupied molecular orbital (EHOMO)and the lowest unoccupied molecular orbital (ELUMO) of the compounds studies. The linear relationshipbetween E1/2 and EHOMO (or E1/2 and ELUMO), of a series of compounds, demonstrates that they have asimilar mechanism of the electron transfer reaction.