Electronic investigation of the effect of substituents on the SOD mimic activity of copper (II) complexes with 8-hydroxyquinoline-derived ligands

Density functional theory (DFT) calculations were used to study the superoxide dismutase (SOD) mimic activity of two Cu2+ complexes with ligands derived from 8-hydroxyquinoline (8-HQ). Electron-donating and -withdrawing substituent groups were inserted into the structures to verify changes in the reactivity. The theoretical parameters obtained were compared and validated with the experimental data available. The results showed that the reduction process occurs with greater participation of the 8-HQ ligand and the oxidation step occurs with participation of the copper atom in the complexes, where the electron received during the reduction step is used to reduce the Cu2+ to Cu+. The calculated electronic affinity showed good correlation with the experimental mimetic activity, and the analysis of this property, of total charge and of molecular orbitals indicated an increase in the mimetic activity with the insertion of electron-withdrawing substituent groups in the structures.