Spectroscopic characterization, DFT modeling and antimicrobial studies of some novel nanoparticles mixed ligand complexes of NS bidentate ligand in presence of 2,20-bipyridine

Cr(III), Fe(III), Co(II), Ni(II), Cu(II), and Zn(II) interacted with 1-[4-(4-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl]ethanone (L) to form six mixed ligand metal complexes in existence of 2,20-bipyridine (Bipy).The produced compounds were described utilizing elemental analyses, FT-IR, UV- vis., 1H NMR spectra, thermal analyses (TG-DTG and DTA), X-ray powder diffraction method (XRD), molar conductance and magnetic moment. The IR showed that L bonded with metal ions as bidentate ligand through nitrogen and sulfur atoms, while, Bipy coordinated across nitrogen atoms. According to the molar conductance measurements the complexes are electrolytes. For all complexes the octahedral geometry were supported by employing the magnetic moments and electronic spectra. The degradation pathways for L, Bipy and their complexes utilizing TG and DTG were determined and thermodynamic parameter (Ea, DH*, DS* and DG*) were computed utilizing Horowitz-Metzger (HM) and Coats-Redfern (CR). The average crystalline size (D) and type of each molecule were evaluated using the XRD analysis (crystalline or amorphous). In order to recognize the optimal molecular geometry for the compounds, density functional theory (DFT) simulations were performed. Regarding L, which has r value of 17.544 eV, all investigated complexes with r values ranging from 21.053 to 95.238 eV are regarded as soft. Numerous bacterial and fungal strains were used as test subjects for the compound's biological activities. The data show that the current complexes are highly effective and could serve as superior bactericides.(c) 2023 Elsevier B.V. All rights reserved.