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 this work, in order to determine the solvent and spin state effects on the molecular

structure of deferiprone-ferric complex ([Fe(DFP)3]), density functional theory (DFT)

calculations were performed at the CAM-B3LYP/6-31G(d) level...

of Co-O bond length obtained from Rietveld refinements and the related peak shifts in the FT-FIR spectra showed that Co3+ has both LS and IS spin states. It is found that the population ofCo3+ in the LS state decreases and IS state increases...