The density functional theory (DFT) protocol together with B3LYP/6-311G(d,p) level of theory has been utilized to explore and compare the structural features of two naturally occurring flavonoid isomeric compounds of luteolin and apigenin. To understand the structural activity of these C-glycosides their charge density, bonding nature and dispersion are analysed using localized orbital locator (LOL) analysis. From the delocalization pattern the antioxidant capability of flavonoid isovitexin and isoorientin is found to be superior to their isomers vitexin and orientin.
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