The significance of long-range correction to the hydroperoxyl radical-scavenging reaction of trans-resveratrol and gnetin C

Density functional theory has been gaining popularity for studying the radical scavenging activity of antioxidants. However, only a few studies investigate importance calculation methods on radical-scavenging reactions. In this study, we examined significance (i) long-range correction coulombic interaction and (ii) London dispersion to hydroperoxyl reaction trans-resveratrol gnetin C. We employed B3LYP, CAM-B3LYP, M06-2X exchange-correlation functionals B3LYP with D3 version Grimme’s in calculations. The results showed that had significant effect increase activation energies. was line change radical’s orientation transition state structure. Meanwhile, minor structure, energy energy. Overall, impact reaction.