A theoretical study on the [Al(DFX)2]3-, [Fe(DFX)2]3- and [Ga(DFX)2]3- complexes
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.
کلیدواژه(گان): Binding energy,Deferasirox,NBO,Electronic chemical hardness
کالکشن
:
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آمار بازدید
A theoretical study on the [Al(DFX)2]3-, [Fe(DFX)2]3- and [Ga(DFX)2]3- complexes
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| 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 | https://libsearch.um.ac.ir:443/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 |