Abstract
The mechanism and kinetics of pterostilbene reactions with OH and OOH radicals were studied in gas and aqueous phases through Density Functional Theory (DFT). For the pterostilbene+OH reaction in gas phase, the addition of OH to unsaturated carbons is kinetically favored with respect to the direct hydrogen-abstraction from the hydroxyl group. In aqueous solution, OH should react at diffusion controlled rate with pterostilbene via hydrogen abstraction or adduct formation. For pterostilbene+OOH reaction in gas phase, the highest rate constant was obtained for hydrogen abstraction pathway in the hydroxyl group. In solution, only the hydrogen-abstraction mechanism is thermodynamically favored.
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