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<p>Novel oxidozirconium (IV) complexes incorporating potassium 2-chlorophenylacetohydroxamate and potassium nicotinohydroxamate ligands were successfully synthesized and systematically characterized using elemental analysis, infrared spectroscopy, and both <sup>1</sup>H and <sup>13</sup>C NMR techniques to elucidate their coordination mode, structural features, and composition. Density functional theory (DFT) calculations were employed to optimize the geometries of complexes (I) and (II) at the B3LYP and UPBEPBE/6–31 + G(d, p) level, with the calculated vibrational frequencies and NMR parameters showing good agreement with experimental observations. Further insight into the electronic structure was obtained through HOMO–LUMO analysis and Natural Bond Orbital (NBO) charge distribution studies. The antimicrobial potential of the complexes was assessed in vitro using the minimum inhibitory concentration (MIC) method against selected bacterial and fungal strains, demonstrating that complex (I) possesses higher antimicrobial activity compared to complex (II).</p>

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Synthesis, characterization, computational chemistry and biological studies of oxidozirconium (IV) hydroxamate complexes

  • 期刊论文

  • 发表日期：

    2026年5月8日

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  • Kanika Mandhan,
  • Vineet Kumar Choudhary

摘要

Novel oxidozirconium (IV) complexes incorporating potassium 2-chlorophenylacetohydroxamate and potassium nicotinohydroxamate ligands were successfully synthesized and systematically characterized using elemental analysis, infrared spectroscopy, and both 1H and 13C NMR techniques to elucidate their coordination mode, structural features, and composition. Density functional theory (DFT) calculations were employed to optimize the geometries of complexes (I) and (II) at the B3LYP and UPBEPBE/6–31 + G(d, p) level, with the calculated vibrational frequencies and NMR parameters showing good agreement with experimental observations. Further insight into the electronic structure was obtained through HOMO–LUMO analysis and Natural Bond Orbital (NBO) charge distribution studies. The antimicrobial potential of the complexes was assessed in vitro using the minimum inhibitory concentration (MIC) method against selected bacterial and fungal strains, demonstrating that complex (I) possesses higher antimicrobial activity compared to complex (II).