Confirmarea DFT a formării complecșilor cu transfer de sarcină în reacții ale acizilor organici antioxidanți cu radicalii DPPH• și ABTS•+: rolul crucial al solvenților

Abstract

Basing on the DFT calculations it was shown that the formation of the charge transfer complexes in reactions of organic antioxidant acids with the DPPH• and ABTS•+ radicals can be realized in two stages. At the first step, the primary proton transfer from molecules of neutral antioxidant acids to solvent molecules occurs, which leads to the formation of anions of the corresponding acids. The second stage of the studied redox reactions includes the formation of the corresponding charge-transfer complexes involving acid anions and electron transfer from them to protonated (DPPH• ) or positively charged (ABTS•+) radicals, thereby converting these radicals into their diamagnetic derivatives.