ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

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

Kanika Mandhan and Vineet Kumar Choudhary

Department of Chemistry, Hansraj College, University of Delhi, Malkaganj, Delhi, India

E-mail: vineetchoudhary171@gmail.com

Received: 10 March 2026  Accepted: 19 April 2026

Abstract:

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).

Keywords: Potassium 2-chlorophenylacetohydroxamate and potassium nicotinohydroxamate complexes of oxidozirconium; Computational study; Antimicrobial Study

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-026-04929-9

Chemical Papers 80 (8) 8953–8967 (2026)