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<p>This study reports the in situ preparation of new transition metal complexes based on azo derivatives (<b>L1</b>–<b>L5</b>) and the evaluation of their catalytic properties for the oxidation of catechol to <i>o</i>-quinone. Experimental results demonstrate that the catalytic activity is strongly influenced by the nature of the ligand, the metallic salt, and the substrate. Among the tested combinations, the <b>L2</b>/Cu(CH<sub>3</sub>COO)<sub>2</sub> complex (1L/1&#xa0;M stoichiometric ratio) and the <b>L2</b>/CuCl<sub>2</sub> complex (2L/1&#xa0;M) exhibited the highest catalytic efficiencies, with oxidation rates reaching 15.421&#xa0;µmol L⁻<sup>1</sup>&#xa0;min⁻<sup>1</sup> and 32.22&#xa0;µmol&#xa0;L⁻<sup>1</sup>&#xa0;min⁻<sup>1</sup>, respectively. The oxidation kinetics align with the Michaelis–Menten model. Furthermore, Density Functional Theory (DFT) calculations were conducted on the ligands and the Cu complexes to elucidate their electronic structures and chemical reactivity. Quantum descriptors, including HOMO–LUMO gap energy, ionization potential, and electron affinity, alongside topological QTAIM analyses, confirm the stability of the complexes and highlight the role of non-covalent interactions and charge transfer mechanisms in their catalytic performance.</p>

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Experimental and theoretical investigations of azo compounds and their in situ catecholase activities

  • 期刊论文

  • 发表日期：

    2026年7月10日

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  • Zakariae Abbaoui,
  • Bouchra Bouabdallaoui,
  • Souheyla Chetioui,
  • Belkheir Hammouti,
  • Amel Djedouani,
  • Mohamed El Kodadi,
  • Atlamsani Ahmad,
  • Rachid Touzani,
  • Ahmed M. Naglah,
  • Abdulrahman A. Almehizia,
  • Aftab Alam,
  • Islam M. Abdellah,
  • Ahmed A. Elhenawy

摘要

This study reports the in situ preparation of new transition metal complexes based on azo derivatives (L1–L5) and the evaluation of their catalytic properties for the oxidation of catechol to o-quinone. Experimental results demonstrate that the catalytic activity is strongly influenced by the nature of the ligand, the metallic salt, and the substrate. Among the tested combinations, the L2/Cu(CH3COO)2 complex (1L/1 M stoichiometric ratio) and the L2/CuCl2 complex (2L/1 M) exhibited the highest catalytic efficiencies, with oxidation rates reaching 15.421 µmol L⁻1 min⁻1 and 32.22 µmol L⁻1 min⁻1, respectively. The oxidation kinetics align with the Michaelis–Menten model. Furthermore, Density Functional Theory (DFT) calculations were conducted on the ligands and the Cu complexes to elucidate their electronic structures and chemical reactivity. Quantum descriptors, including HOMO–LUMO gap energy, ionization potential, and electron affinity, alongside topological QTAIM analyses, confirm the stability of the complexes and highlight the role of non-covalent interactions and charge transfer mechanisms in their catalytic performance.