19th Iranian Physical Chemistry Conference , 2016-09-13

Title : ( SPIN STATE EFFECT ON THE QUANTUM-CHEMICAL REACTIVITY INDICES OF IRON(III)-DEFERIPRONE COMPLEXES )

Authors: Mohammad Izadyar , Sadegh Kaviani , Mohammad Reza Housaindokht ,

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In this work, In order to determine the iron(III) spin state effects on the quantum-chemical reactivity indices of iron (III)-deferiprone complexes, density functional theory (DFT) calculations have been performed at the CAM-B3LYP/6-31G level in the gas phase and water. According to the obtained results, an enhancement in the spin multiplicity decreases the electrophilicity index while will elevates the chemical hardness. Recent study provides a conclusive theoretical evidence which supports that the high-spin state of the Fe(III) is more reactive.

Keywords

, Spin state, Deferiprone, Electrophilicity, Reactivity
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@inproceedings{paperid:1058702,
author = {Izadyar, Mohammad and Kaviani, Sadegh and Housaindokht, Mohammad Reza},
title = {SPIN STATE EFFECT ON THE QUANTUM-CHEMICAL REACTIVITY INDICES OF IRON(III)-DEFERIPRONE COMPLEXES},
booktitle = {19th Iranian Physical Chemistry Conference},
year = {2016},
location = {Rasht, IRAN},
keywords = {Spin state; Deferiprone; Electrophilicity; Reactivity indices},
}

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%0 Conference Proceedings
%T SPIN STATE EFFECT ON THE QUANTUM-CHEMICAL REACTIVITY INDICES OF IRON(III)-DEFERIPRONE COMPLEXES
%A Izadyar, Mohammad
%A Kaviani, Sadegh
%A Housaindokht, Mohammad Reza
%J 19th Iranian Physical Chemistry Conference
%D 2016

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