Synthesis, characterization, theoretical and molecular docking studies of mixed-ligand complexes of Cu(II), Ni(II), Co(II), Mn(II), Cr(III), UO2(II) and Cd(II)

Publication date: Available online 14 September 2019Source: Journal of Molecular StructureAuthor(s): A.Z. El-Sonbati, M.A. Diab, Sh.M. Morgan, M.I. Abou-Dobara, A.A. El-GhettanyAbstractA novel bis-bidentate azo dye ligand, formed by the diazotized reaction of 1,4-diaminobenzene and 8-hydroxyquinoline in 1:2 M ratio resulted the formation of 5,5`-{(1E, 1E′)-1,4-phenylenebis(diazene-2,1-diyl)}bis(quinolin-8-ol) (H2L1) as primary ligand and its Cu(II), Ni(II), Co(II), Mn(II), Cr(III), UO2(II) and Cd(II) complexes. Incorporating of 8-hydroxyquinoline (HL2) as co-ligand with the formed mixed-ligand complexes were synthesized and characterized using elemental analysis, FT IR, 1 H NMR, UV–visible and mass spectroscopy as well as molar conductance, magnetic measurements, solid reflectance, thermal analysis, electron spin resonance and X‐ray diffraction. From elemental and spectral data, the formulae [M2(L1)(L2)2(OH2)4] (where M = Cu(II) (1), Co(II) (2), Ni(II) (3), Mn(II) (4), UO2(II) (6), Cd(II) (7)) and [Cr2(L1)(L2)2(H2O)2(Cl)2] (5) for the metal complexes have been proposed. The geometric structures of the mixed-ligand complexes were found to be octahedral and the XRD patterns showed the polycrystalline natures. The bond lengths, bond angles, the highest occupied molecular orbital energy, the lowest unoccupied molecular orbital energy and quantum chemical parameters were calculated to confirm the geometry of the mixed-ligand complexes (1–5 & 7). The molecular docki...
Source: Journal of Molecular Structure - Category: Molecular Biology Source Type: research