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

سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 369

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شناسه ملی سند علمی:

ISPTC20_103

تاریخ نمایه سازی: 2 تیر 1397

چکیده مقاله:

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

نویسندگان

S Kaviani

Department of Chemistry, Faculty of Sciences, Ferdowsi University of Mashhad, Mashhad, Iran

M Izadyar

Department of Chemistry, Faculty of Sciences, Ferdowsi University of Mashhad, Mashhad, Iran