Ultrasonic degradation of benzoic acid involves the reaction of benzoic acid with hydroxyl radicals both in the bubble and aqueous medium. Density functional theory was adopted to study the mechanism and kinetics of benzoic acid with hydroxyl radicals using B3LYP/6-311+G(d, p) basis set both in the bubble and aqueous phase. The six reaction pathways all involved the formation of the pre-reactive complexes, which enormously influenced the energy barriers and reaction rates. The reaction rates were calculated based on classical transitional theory, and they followed the order of meta addition&gt; para addition &gt; hydrogen abstraction &gt; ortho addition both in the bubble and aqueous media. In addition, the reaction rates in the opposite side of carboxyl group was higher than in the same side, and reaction rates inside the bubble was lower than in the aqueous medium. With the increase of temperature in the bubble, the reaction rates increased, however, most of the radical reaction could not happen after the temperature was higher than 1000k.

Theoretical study of the reaction of OH radicals with benzoic acid in the gas and aqueous phase

253rd National Meeting (2017)

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