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<p>In this study, the electrochemical oxidation of <i>p</i>-phenylenediamine was investigated in six non-aqueous solvents using cyclic voltammetry. The results indicate that <i>p</i>-phenylenediamine undergoes two successive single-electron oxidation steps, forming PPDA<sup>∙+</sup> and PPDA<sup>2+</sup>, respectively. The oxidation potentials were found to depend on the solvent; specifically, increasing donor number (DN) enhances solvation of the electrochemical generated cations, resulting in a shift of the oxidation potentials to more negative values. Additionally, the relationship between the experimentally measured oxidation potentials and the calculated Gibbs free energies of oxidation was evaluated using several computational methods and solvation models. Among the tested approaches, the B3LYP-D3/6-311 + + G(d, p) level combined with SMD solvation model showed the best overall correlation between Δ<i>G</i> (for the two single-electron oxidation steps) and oxidation potentials, and was therefore used for further analysis.</p>

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Electrochemical oxidation of p-phenylenediamine in nonaqueous solvents: a combined voltammetric and computational study

  • 期刊论文

  • 发表日期：

    2026年7月14日

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  • Hadi Beiginejad,
  • Morteza Vatanparast

摘要

In this study, the electrochemical oxidation of p-phenylenediamine was investigated in six non-aqueous solvents using cyclic voltammetry. The results indicate that p-phenylenediamine undergoes two successive single-electron oxidation steps, forming PPDA∙+ and PPDA2+, respectively. The oxidation potentials were found to depend on the solvent; specifically, increasing donor number (DN) enhances solvation of the electrochemical generated cations, resulting in a shift of the oxidation potentials to more negative values. Additionally, the relationship between the experimentally measured oxidation potentials and the calculated Gibbs free energies of oxidation was evaluated using several computational methods and solvation models. Among the tested approaches, the B3LYP-D3/6-311 + + G(d, p) level combined with SMD solvation model showed the best overall correlation between ΔG (for the two single-electron oxidation steps) and oxidation potentials, and was therefore used for further analysis.