Title : ( A theoretical study on the [Al(DFX)2]3-, [Fe(DFX)2]3- and [Ga(DFX)2]3- complexes )
Authors: Sadegh Kaviani , Mohammad Izadyar ,
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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.
Keywords
, Binding energy, Deferasirox, NBO, Electronic chemical hardness
@inproceedings{paperid:1063993,
author = {Kaviani, Sadegh and Izadyar, Mohammad},
title = {A theoretical study on the [Al(DFX)2]3-, [Fe(DFX)2]3- and [Ga(DFX)2]3- complexes},
booktitle = {20th Physical chemistry conference, IPCC20},
year = {2017},
location = {Arak, IRAN},
keywords = {Binding energy; Deferasirox; NBO; Electronic chemical hardness},
}
%0 Conference Proceedings
%T A theoretical study on the [Al(DFX)2]3-, [Fe(DFX)2]3- and [Ga(DFX)2]3- complexes
%A Kaviani, Sadegh
%A Izadyar, Mohammad
%J 20th Physical chemistry conference, IPCC20
%D 2017
