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The mechanism and kinetics underlying reactions between the naturally-occurring antioxidant sinapic acid (SA) and the very damaging ·NO 2  and ·OH were investigated through the density functional theory (DFT). Two most possible reaction mechanisms were studied: hydrogen atom transfer (HAT) and radical adduct formation (RAF). Different reaction channels of neutral and anionic sinapic acid (SA - ) scavenging radicals in both atmosphere and water medium were traced independently, and the thermodynamic and kinetic parameters were calculated. We find the most active site of SA/SA -  scavenging ·NO 2  and ·OH is the –OH group in benzene ring by HAT mechanism, while the RAF mechanism for SA/SA -  scavenging ·NO 2  seems thermodynamically unfavorable. In water phase, at 298 K, the total rate constants of SA eliminating ·NO 2  and ·OH are 1.30×10 8  and 9.20×10 9  M -1  S -1  respectively, indicating that sinapic acid is an efficient scavenger for both ·NO 2  and ·OH.

Kinetic Reaction Mechanism of Sinapic Acid Scavenging NO2 and OH Radicals: A Theoretical Study