A theoretical study of UV-Vis spectrum and antioxidant activity of chryso-obtusin

Abstract

The conformation, electron structure, and antioxidant mechanism of chryso-obtusin, extracted from Leguminosae of traditional Chinese herb, have been studied in CH3OH by the density functional theory B3LYP/PCM/6-311[Formula: see text]G(2df,p)//B3LYP/PCM/6-31G([Formula: see text]) method. Three mechanisms of antioxidant actions are examined, which contain hydrogen atom transfer (HAT), single-electron transfer-proton transfer (SET-PT), and sequential proton loss transfer (SPLET), by using the computed corresponding indicators (BDE, IP, and PDE). Still, the spin density is employed to measure the delocalization of the antioxidant and its radical form. The finding suggests that hydrogen bond interaction is the main cause for the antioxidant activity of this antioxidant.