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

نویسنده:

سال

: 2017

چکیده: 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.

یو آر آی: http://libsearch.um.ac.ir:80/fum/handle/fum/3396373

کلیدواژه(گان): Binding energy,Deferasirox,NBO,Electronic chemical hardness

کالکشن :

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

contributor author	صادق کاویانی	en
contributor author	محمد ایزدیار	en
contributor author	Sadegh Kaviani	fa
contributor author	Mohammad Izadyar	fa
date accessioned	2020-06-06T14:25:55Z
date available	2020-06-06T14:25:55Z
date copyright	8/20/2017
date issued	2017
identifier uri	http://libsearch.um.ac.ir:80/fum/handle/fum/3396373
description 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.	en
language	English
title	A theoretical study on the [Al(DFX)2]3-, [Fe(DFX)2]3- and [Ga(DFX)2]3- complexes	en
type	Conference Paper
contenttype	External Fulltext
subject keywords	Binding energy	en
subject keywords	Deferasirox	en
subject keywords	NBO	en
subject keywords	Electronic chemical hardness	en
identifier link	https://profdoc.um.ac.ir/paper-abstract-1063993.html
conference title	20th Physical chemistry conference, IPCC20	en
conference location	Arak	fa
identifier articleid	1063993