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

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

SUBMITTER: Khoirunisa V 

PROVIDER: S-EPMC8074789 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature