DFT study of antioxidant molecules from traditional Japanese and Chinese teas: comparing allylic and phenolic antiradical activity

摘要

Quantum chemistry calculations were performed to compare the reactivity indexes obtained within the conceptual density functional theory of phenolic and allyl-phenolic molecules and investigated in order to elucidate their antioxidant activity. Selected molecules share allyl and OH phenolic moieties, which can donate hydrogen atoms to highly reactive oxidant species. As a result, they inhibit or decrease the oxidative cycle. The calculation of bond dissociation energy relates this capability, together with reactivity indexes of the radicals produced, in order to measure and compare their stability. These indexes indicate a clear difference between these sets of structures with higher stability manifested by the allyl-phenolic-produced radicals.