Zn(II) complexes containing O,N,N,O-donor Schiff base ligands: synthesis, crystal structures, spectral investigations, biological activities, theoretical calculations and substitution effect on structures

Abstract

New zinc(II) Schiff base complexes (Z1 and Z2) were prepared through the treatment of ONNO tetradentate Schiff base ligands (H2L1 and H2L2 ) with zinc acetylacetonate. Elemental analysis (C, H and N) and other spectroscopic techniques such as FT-IR and 1H NMR were used to characterize the produced ligands and their associated Zn(II) complexes. The structure of Z1 was explored by single crystal X-ray diffraction analysis. The structural investigations of Z1 demonstrate that it exists in the form of a centrosymmetric dimer in which penta coordinated Zn(II) ions are inter connected via µ-phenoxo bridges from one of the phenolic oxygen atoms of each tetradentate Schiff base ligand to the opposite zinc(II) ions. The theoretical calculations, performed by DFT using the B3LYP/Def2-TZVP level of theory, directed that the intended outcomes are in compliance with the actual consequences. The nature and types of non-covalent interactions present among the sample molecules were also investigated by using QTAIM and NCI calculations. Furthermore, antimicrobial activities of the synthesized Schiff base ligands and their respective zinc(II) complexes were also examined against two Gram-positive (Staphylococcus aureus and Bacillus cereus) and two Gram-negative (Escherichia coli and Pseudomonas aeruginosa) bacteria, and two fungal species (Aspergillus brasiliensis and Candida albicans). The agar well diffusion method and poisoned media technique were used for the study of biological properties of bacterial and fungi species, respectively. According to assessments of inhibitory zones, metal chelates are found to be somewhat more efficient than free ligands.