Understanding the Pt(IV) → Pt(II) reduction mechanism and its activation stage in the intracellular environment is of fundamental importance in the search for new antitumor compounds.
DFT calculations were performed with the hybrid functional B3LYP, and 64 protocols were constructed from distinct combinations of basis set (metal/ligands).
The computational protocol (B3LYP/mDZP/6-31+G-2df) obtained a DAM of only 28 and 29 mV, for the IEF-PCM(UFF) and C-PCM solvation models, respectively, an excellent alternative for computational prediction of the reduction potential of Pt(IV) complexes.