Solvent and spin state effects on molecular structure, IR spectra, binding energies and quantum chemical reactivity indices of deferiprone-ferric complex: DFT study

نویسنده:
, , , , ,
سال
: 2016
چکیده: 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 the theory. The results

indicate that the stability and binding energy of [Fe(DFP)3] in the polar solvents are higher

and lower, respectively, than non-polar ones. The analysis of the spin state energies of the

complexes showed that the corresponding stability constants increase with the spin states

increment. The binding energies in high-spin state is higher than intermediate- and low-spin

states which showed that the complex formation in a high-spin state is more favorable.

Furthermore, the evaluation of the IR spectrum in the various solvents reveals that the

intermolecular hydrogen bond formation between the oxygen atom of the carbonyl group

and the hydrogen atom of the solvent causes a spectral red shift. Because of the importance

of the charge transfer in the complex formation, donor-acceptor interaction energies were

evaluated. Based on this analysis, lone pair electrons of the oxygen atom interact with the

2

antibonding orbitals of the iron, more than the other possibilities. Finally, some probable

correlations between the quantum chemical reactivity indices of the complexes and solvent

polarity were considered. According to the obtained results, an enhancement in the

dielectric constant of the solvent decreases the electrophilicity index while the electronic

chemical hardness increases. Recent study indicates a linear correlation between chemical

hardness and binding energies of [Fe(DFP)3] complex.
کلیدواژه(گان): Deferiprone-ferric complex,Solvent effect,Spin state,Stability constant,

Binding energy,Natural bond orbital,Reactivity indices
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