Abstract

In spite of the large quantity of experimental work, the electronic and structural aspects of flavones responsible for free radical scavenging ability are theoretically analyzed in this paper. Electronic parameters were calculated using the AM1 semi empirical level to calculate a set of molecular properties for flavone compounds. The electronic features found as being responsible for the antioxidant activity of the flavone compounds studied are reported. The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) and dipole moment values are interpreted with Trolox equivalent antioxidant capacity (TEAC) value. The Mullikan charges of the optimized structures of flavones are interpreted. The 4^th carbon and 4^th carbon attached oxygen atomic charges of flavones closely resemble the experimental TEAC value. The results obtained can also bring improvements in the research, for better antioxidant flavone compounds. The present results provide a useful basis for the interpretation of the theoretical value with experimental antioxidant activity data.

Key words: Flavones, semi-empirical, free radical, AM1, highest occupied molecular orbital(HOMO), lowest unoccupied molecular orbital (LUMO).