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Faculty of Physical Chemistry, University of Belgrade , Belgrade , Serbia
Faculty of Physical Chemistry, University of Belgrade , Belgrade , Serbia
Department of Chemistry, College of Science, University of Ha’il Saudi Arabia
Faculty of Physical Chemistry, University of Belgrade , Belgrade , Serbia
Isothiosemicarbazone molecules are an important part of a thiosemicarbazone family due to their coordination capacity and antiviral, antibacterial, antimalarial, and antitumor bioactivities, especially when coordinated with a metal ion. A new complex of Fe(III) with ligand Pyridoxal-S-methyl-isothiosemicarbazone (PLITSC) is synthesized. The synthesized crystal structure was analyzed by X-ray crystallography and theoretically characterized using DFT calculations at the B3LYP/6–311++G (d,p) (for all atoms except the Fe atom) + def-TZVP (for Fe) level of theory. The applicability of quantum-chemical calculations was assessed by comparison with the crystallographic structure. One neutral and one negatively charged form of tridentate PLITSC ligand coordinate to the Fe3+ ion via electrondonor phenolic oxygen, hydrazine nitrogen, and amide nitrogen creating the bisligand octahedral iron structure, [Fe(L-H2)(L-H)][SO4]∙2.5H2O. The coordination of the sulfur atom to the Fe3+ ion was blocked by the substituted methyl group. Comparison between the calculated and crystallographic bond lengths and angles confirmed that the quantum chemical treatment of the synthesized Fe(III) complex with PLITSC ligands was at the adequate level of theory.
Pyridoxal-S-methyl-isothiosemicarbazone, PLITSC, DFT calculations, X-ray crystallography, tridentate coordination
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