Determination Functional Theory Investigation of Polyphenolic Compounds Reactions: NMR study

Abstract

Over the past decade, the chemical behavior of flavonoids as antioxidants has become the subject of<br />intense experimental research. In this paper, we use a quantum-chemical approach to shed light on the<br />reactivity of four poly phenols, Benzoic acid, vanilic acid, gallic acid and flavone . In order to establish<br />the most efficient theoretical methodology, different methods, either Hartree—Fock-based or derived from<br />density functional theory, and different basis sets from 6-31G(d) to 6-31G and 3-21G were tested on<br />Benzoic acid , vanilic acid, gallic acid and flavone that it is phenolic compounds. This research showed<br />oxygen atoms have very important role in these molecules.