Evidența dft a interacțiunii sinergice dintre unele flavanoide și acizi fenolici în reacțiile lor comune cu ABTS+•

Abstract

On the basis of DFT calculations it was shown that in the case when neutral molecules of protocatechuic acid (PCA) and quercetin (Q) form their complexes with ABTS+• (by means of one of the two –SO3H groups of the cationradical ABTS+•) the electronic density of the unpaired electron of ABTS+• remains mainly on the ABTS+• ’s structural fragments of these complexes. However, in their turn, these complexes: [PCA – ABTS+•] and [Q – ABTS+•] can easily interact respectively with the anions PCA¯ and Q¯ arising due to deprotonation of the -OH group. The ABTS+• ’s structural fragments of the resulting complexes [PCA – ABTS+• - Q¯] and [Q – ABTS+• - PCA¯] do not contain any unpaired electrons. Thus, basing on the DFT calculations, one can conclude that in the case under study the antioxidant synergistic effect in the joint reaction of PCA and Q with ABTS+• will take place.