Experimental and computational study of the electrochemical oxidation of some urazole species

In this work, computational analysis was performed to study the electrochemical oxidation of some urazol species. Cyclic voltammetry was used to obtain experimental results, and the theoretical data were calculated at DFT (B3LYP/6-311G (d,p)) level of theory. In this research effect of the substituent on the oxidation potential and acidity equilibrium constants (Ka) for some urasole species were studied. By the use of ∆Gtot, it was indicated that the potential of the electrochemical oxidations of the studied urazoles are dependent on their ∆Gtot. The diagram of ∆Gtot vs. E0 was used to estimate the oxidation potential of some other urazole species. The pKa of the studied urazoles in aqueous solution have been calculated by the use of potential–pH diagrams. ∆Gd of the studied species were calculated, and diagram of ∆Gd vs. pKa was used to estimate pKa of the other urazoles