A theoretical study on the [Al(DFX)2]3-, [Fe(DFX)2]3- and [Ga(DFX)2]3- complexes

Abstract

In this work, density functional theory (DFT) study on the electronic structures and binding energies of deferasirox coordinated to Al3+, Fe3+ and Ga3+ metal ions was carried out, using the CAM-B3LYP/6-31G level of the theory in the water. The results indicate that deferasirox has the most stable complex with Fe3+ metal ion, because of maximum interaction of Fe3+ metal ion with oxygen and nitrogen atoms of the deferasirox. Because of the importance of the charge transfer in the complex formation, donor-acceptor interaction energies were evaluated. Finally, the probable correlation between the binding energy values and electronic chemical hardness was analyzed.