Study of scavenging action of zingerone towards the OH radical: formation of vanillin and ferulic acid

The scavenging action of zingerone, a phenolic anti‐oxidant, toward the hydroxyl radical has been studied employing density functional theory. All the relevant potential energy surface extrema were located by optimizing geometries of the reactant complexes, transition states, and product complexes in gas phase. Solvent effect of aqueous media was treated by performing single point energy calculations using the polarizable continuum model. It has been shown how following certain steps of hydrogen abstraction and addition reactions and using a few OH radicals along with zingerone or its degradation products, two other anti‐oxidants, namely vanillin and ferulic acid can be formed. The mechanism of anti‐oxidant action of zingerone through single electron transfer has also been studied. Copyright © 2013 John Wiley & Sons, Ltd.