Assessment of a computational protocol to study the aquation reaction of Pt(II) complexes containing N-Ligands

The aquation reaction is an important descriptor to be considered in the search for new Pt(II) complexes with antineoplastic potential. The aquation reaction of 6 Pt(II) complexes were studied using DFT. Solvent effects were considered using the CPCM implicit solvation model. Scalar relativistic effects were considered using DKH2 approach. Considering all the studied complexes, 05 computational protocols presents absolute deviations < 1.0 kcal mol-1 in predicting the Gibbs free energy of activation for the first aquation reaction of these complexes.