Synthesis, characterization, DFT calculation, and biological activity of a new Schiff base ligand and its ZnO and Co₃O₄ nano-metal oxide complexes.

ABSTRACT: A novel heterocyclic Schiff base ligand, {2,2'-((4-chloro-1,3-phenylene)-bis(oxy))bis-(N'-((E)-(1 H-benzo[1-3]-triazole-1-yl)methylene)acetohydrazide)}, was synthesized and coordinated with Co(II) and Zn(II) chlorides to yield two metal complexes. The ligand and complexes were analyzed using FT-IR, ¹H and ¹³C NMR, UV-visible spectroscopy, and mass spectrometry, which provided spectral shifts typical of coordination involving the imine nitrogen and amide carbonyl groups. DFT calculations (B3LYP/LanL2DZ) showed that complexation decreased the energy gap between HOMO and LUMO from 4.26 eV (free ligand) to 3.18 eV and 2.66 eV for Zn(II) and Co(II) complexes, respectively, showing increased chemical reactivity. Similarly, the electrophilicity index increased to 33.81 eV for the Zn complex and 4

SUBMITTER: Hasan AW 

PROVIDER: S-EPMC12805709 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature