determination functional theory investigation of polyphenolic compounds reactions: nmr study

over the past decade, the chemical behavior of flavonoids as antioxidants has become the subject ofintense experimental research. in this paper, we use a quantum-chemical approach to shed light on thereactivity of four poly phenols, benzoic acid, vanilic acid, gallic acid and flavone . in order to establishthe most efficient theoretical methodology, different methods, either hartree—fock-based or derived fromdensity functional theory, and different basis sets from 6-31g(d) to 6-31g and 3-21g were tested onbenzoic acid , vanilic acid, gallic acid and flavone that it is phenolic compounds. this research showedoxygen atoms have very important role in these molecules.