Estimation of scavenging activity of phenolic compounds by calculating spin density distribution

Abstract

The geometries and spin density distribution of phenolic radicals are investigated by density functional theory (DFT) at the B3LYP level. Rusults are indicated that spin density distribution of phenolic radicals is high at the O and C (para) positions. The stabilization of the free radical responds to the decrease of the highest spin density (HSD) at a position of structure radical and enhances antioxidant (radical scavenging) activity. Calculated Highest Spin Density values (HSDs) are in good agreement with experimental cites, thereby estimating of scavenging activity of neutral molecules can be used, especially phenolic antioxidants.