Abstract
The oxidation potential of 1,4-diaminobenzene has been calculated theoretically using a combination of ab-initio calculations and molecular dynamics simulations. An experimental determination of the same quantity is presented. Data obtained from cyclic voltammetric experiments, at a platinum electrode, were consistent with an EC electrode reaction mechanism. Cyclic voltammograms recorded at high voltage scan rates ( v ⪢ 500 mV s −1), such that the following homogeneous kinetics were outrun, indicated the oxidation to be quasi-reversible and this enabled the standard oxidation potential to be estimated. Comparison of the theoretical and experimental values for the oxidation potential showed agreement to within 25 mV. The level of agreement between theory and experiment was considered to be highly satisfactory.
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