Abstract:
In this paper, the antioxidant capacity of the polyphenol 3,4,4΄-trihydroxy-trans-stilbene (3,4,4΄-TSH) was theoretically determined, using the GAUSSIAN 09 software package, applying the DFT method with the hybrid exchange-correlation functional B3LYP and the standard 6-31G basic sets. The mechanism of neutralization of the free radical DPPH• (2,2-diphenyl-1-picrylhydrazyl) with 3,4,4΄-TSH, through the direct transfer of hydrogen in the gas phase, was described. The complete neutralization process takes place in 3 consecutive stages and from a thermodynamic point of view the reaction is exothermic.
