A computational DFT-B3LYP structural analysis of Gallic acid has been performed.
The frontier molecular orbital analysis shows that the Gallic acid is relatively stable.
NBO analysis of Gallic acid shows that the aromatic system is delocalized.
The results reveal that the stable radical for scavenging free radicals is formed at O3-atom.
The study revealed that Gallic acid is a good antioxidant with low BDE, ΔHacidity and ΔGacidity values.