Food Antioxidants: Chemical Insights at the Molecular Level

摘要: In this review, we briefly summarize the reliability of density functional theory (DFT)-based methods to accurately predict main antioxidant properties and reaction mechanisms involved in free radical-scavenging reactions chemical compounds present food. The analyzed are bond dissociation energies, particular those involving OH bonds, electron transfer enthalpies, adiabatic ionization potentials, proton affinities. hydrogen-atom transfer, proton-coupled radical adduct formation, single sequential proton-loss transfer. Furthermore, chelating ability these its role decreasing or inhibiting oxidative stress induced by Fe(III) Cu(II) considered. Comparisons between theoretical experimental data confirm that modern tools not only able explain controversial facts but also behavior.