Studies on the antioxidant activity of apigenin, luteolin and nevadensin using DFT

The molecular properties of apigenin, luteolin and nevadensin which are three naturally flavonoid compounds have been studied theoretically by DFT method at 6-311++G(d,p) level. Both FMO analysis, mechanism, kinetics suggested that compound Luteolin (compound 3) was a promising antioxidant agent. results indicated HAT is thermodynamically preferred in the gas phase, SPLET favorable pathway methanol water