Synthesis, spectral, computational and thermal analysis studies of metalloceftriaxone antibiotic

• Binary and mixed metal complexes of ceftriaxone were synthesized and characterized.
• The ligand has different combination modes.
• Molecular modeling techniques and quantum chemical methods have been performed for ceftriaxone.
• The thermal behavior of the complexes was studied by TGA, DTA and DSC techniques.

Binary ceftriaxone metal complexes of Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), Cd(II), Hg(II) and six mixed metals complexes of (Fe, Cu), (Fe, Co), (Co, Ni), (Co, Cu), (Ni, Cu) and (Fe, Ni) were synthesized and characterized by elemental analysis, IR, electronic spectra, magnetic susceptibility and ESR spectra. The studies proved that the ligand has different combination modes and all complexes were of octahedral geometry. Molecular modeling techniques and quantum chemical methods have been performed for ceftriaxone to calculate charges, bond lengths, bond angles, dihedral angles, electronegativity (χ), chemical potential (μ), global hardness (η), softness (σ) and the electrophilicity index (ω). The thermal decomposition of the prepared metals complexes was studied by TGA, DTA and DSC techniques. The kinetic parameters and the reaction orders were estimated. The thermal decomposition of all the complexes ended with the formation of metal oxides and carbon residue as a final product except in case of Hg complex, sublimation occurs at the temperature range 297.7−413.7 °C so, only carbon residue was produced during thermal decomposition. The geometries of complexes may be altered from Oh to Td during the thermal decomposition steps. Decomposition mechanisms were suggested.

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