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Synthesis, DFT calculation and antibacterial study of new Zn (II), CO (II), Cu (II) and Mn (II) heterolight complexes containing benzoyl acetone and dithiocarbamate

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Document pages: 12 pages

Abstract: Using sodium n-methyl-n-phenyldithiocarbamate (L) and benzoyl acetone (L ) as raw materials, the heterolight complexes of [MLL (H2O) 2] · nH2O and [MLL · nH2O] zinc (II), copper (II), manganese (II) and cobalt (II) were synthesized. The metal complexes were characterized by elemental analysis, conductivity, magnetic susceptibility, infrared spectroscopy (IR) and UV-vis spectroscopy. Conductivity measurements revealed the non electrolyte properties of the synthetic complexes. The results of elemental analysis, magnetic susceptibility measurement and electronic spectrum infer that Zn (II) complexes adopt four coordinate geometry, while CO (II), Cu (II) and Mn (II) complexes adopt octahedral geometry. Infrared spectra show that metal ions coordinate with metal ionsligands via the S- and O-donor atoms. The geometry, electronic, and thermodynamic parameters of the complexes were obtained from density functional theory (DFT) calculations. The spin density distributions, relative strength of H–bonds, and thermodynamic parameters revealed that the order of stability of the metal complexes is Mn < Co < Cu > Zn. The agar diffusion methods were used to study the antimicrobial activity of the complexes against two Gram positive bacteria (S. aureus and S. pneumoniae), one Gram negative bacterium (E. coli), and two fungi organisms (A. niger and A. candida) and the complexes showed a broad spectrum of activities against the microbes.

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