Co(II), Ni(II), Cu(II), and Zn(II) metal complexes of chalcone: Synthesis, characterization, thermal, antimicrobial, photocatalytic degradation of dye and molecular modeling studies

A thiazole-based chalcone ligand and its bidentate Co(II), Ni(II), Cu(II), and Zn(II) complexes of general formula [M (DMTP)(2)], (DMTP = (E)-3-(3,4-dimethoxyphenyl)-1-(thiazol-2-yl)prop-2-en-1-one) have been synthesized. The compounds were characterized by elemental analyses, molar conductance, fourier-transform infrared (FTIR) spectra, H-1 NMR, C-13 NMR, mass, UV-Vis., magnetic susceptibility, and thermal and powder X-ray diffraction (XRD) techniques. Based on spectral data, tetrahedral geometry is assigned for Co(II), Ni(II), and Zn(II) complexes. Square planar geometry was observed for Cu(II) complex. Molecular geometries of the compounds were fully optimized with density functional theory (DFT) computations. Additionally, the Lewis base character of DMTP, flexibility toward metal ions, structural stabilization on coordination, frontier molecular orbitals (FMO), quantum chemical parameters, and theoretical vibrational frequencies were evaluated. The antibacterial and antifungal (in vitro and in silico) activities of the complexes were studied and compared with those of DMTP. Finally, the metal(II) complexes of DMTP were successfully used to enhance the removal of methylene blue (MB) dye from an aqueous solution.

Automated summary

Thiazole-based chalcone ligand and its metal complexes were synthesized and characterized, with their molecular structures, properties, and application in dye removal studied.