Electrochemical oxidation of some catechol derivatives in the presence of some betadicetone derivatives: mechanistic and thermodynamic study

Electrochemical oxidations of 4-methylcatechol (1), 4-tert-butylcatechol (5) and catechol (7) in the presence of different nucleophiles have been investigated both experimentally and theoretically. Experimental results have been obtained by means of cyclic voltammetry and controlled-potential coulometry. Also the theoretical results were calculated at DFT (B3LYP) level of theory and 6–311+G (p, d) basis set. The calculated results indicate that oxidation potential of catechols (1, 5, 7) and their substituted species are directly dependent on the ?G _tot, and continuance of reactions during electrolysis is dependent on ?G _tot of produced species on the surface of electrode. The current study indicates that theoretical studies along with empirical research can be useful in displaying electrochemical reaction mechanisms.