Antioxidation of 2-phenylbenzofuran derivatives: structural-electronic effects and mechanisms.

ABSTRACT: Stilbenoid-type 2-phenylbenzofuran derivatives, which are widely distributed in nature, are now promising antioxidant agents. In the present study, a quantum computational approach principally based on the DFT/B3LYP method with the 6-311++G(d,p) basis set was used to shed light on free radical scavenging for the isolated compounds stemofurans A-K and S-W. On the basis of the findings and from a thermodynamic perspective, the antioxidant activity of all studied compounds in the gaseous phase was mostly controlled by the O-H bond dissociation enthalpy (BDE), consistent with the hydrogen atom transfer (HAT) mechanism. The solvent effect was investigated, and the hydroxyl radicals of these studied compounds possessed the lowest proton affinity (PA) enthalpy and the sequential proton loss elect

SUBMITTER: Thuy PT 

PROVIDER: S-EPMC9049690 | biostudies-literature | 2020 Feb

REPOSITORIES: biostudies-literature