Search
Now showing items 1-1 of 1
Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone-ferric complex: DFT study
Year: 2016
Abstract:
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...