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

Abstract

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, 1 H NMR, 13 C 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.

Photocatalytic Activity and Thermal Stability of Hybrid Metal–Polymer-Coordinated Complexes Derived from Gallic Acid and Ethylenediamine

“…To investigate the influence of hydrogen peroxide on the photocatalytic decomposition rate, one drop of H 2 O 2 solution (30%) was added to the reaction mixtures. The following equation was used to determine the contaminant’s photodecomposition efficiency (η) η = ( C o − C t C o ) × 100 where C o is the starting concentration and C t is the concentration at time ( t ) …”

“…where C o is the starting concentration and C t is the concentration at time (t). 33 To study the kinetics of MO photocatalytic degradation by MPCs, the experimental data were described by the Langmuir−Hinshelwood model, as expressed in the following equation:…”

Copper-Coordinated Thiazoles and Benzothiazoles: A Perfect Alliance in the Search for Compounds with Antibacterial and Antifungal Activity

“…The structure-activity relationship (SAR) revealed that the heterocyclic ring and conjugated keto group in chalcones play a crucial role in enhancing antimicrobial activity. The authors reported that substitution with an electron acceptor (bromide group) increased antimicrobial activity compared to chalcones substituted with an electron donor (methoxy group) [71].…”

Electrochemical and Theoretical Modelled Reduction of β‐Diketone Inspired Chalcones

“…[25][26][27][28] Some reported metal complexes of chalcones also exhibit antihyperglycemic and antimicrobial activities. [29,30] The electrochemical properties of various chalcones have been demonstrated using a three-electrode cell system in the presence of anhydrous acetonitrile and tetrabutylammonium hexafluorophosphate electrolyte. [31][32][33] In addition, Slobodinyuk et al reported the electrochemical oxidation of series of asymmetric chalcones.…”