Assessment of a computational protocol to predict the standard reduction potential of Fe(III) complexes

The computational study of Fe complexes is an important tool to help in the search of new complexes with antineoplastic potential.
The [Fe(bipy)3]+3/+2 system was selected as a model for the development of the computational protocol.
For the construction of the computational protocol, the role of the DFT functional, iron basis set, ligands basis sets and relativistic effects (DKH2) was assessed in predicting the ε0.
The results show a compromise between the DFT functional and the Fe basis set, with the PWP/LANL2DZ/def2-SVP presenting an AD of only 29mV.