پديدآورندگان :
izadyar Mohammad Department of chemistry, Faculty of sciences, Ferdowsi University of Mashhad, Mashhad, Iran , Kaviani Sadegh sadegh_kaviani2000@yahoo.com Department of chemistry, Faculty of sciences, Ferdowsi University of Mashhad, Mashhad, Iran; , Housaindokht Mohammad Reza Department of chemistry, Faculty of sciences, Ferdowsi University of Mashhad, Mashhad, Iran
كليدواژه :
Density functional theory , Chemical reactivity indices , Spin state , Iron(III) , deferiprone complexes
چكيده فارسي :
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(d) 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.
