Determination Functional Theory Investigation of Polyphenolic Compounds Reactions: NMR study

Subject Areas : Journal of Physical & Theoretical Chemistry

M. Monajjemi ¹ , A. Eghdami ²

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Received: 2015-05-31 Accepted : 2015-05-31 Published : 2011-05-01

Keywords: Polyphenols, DFT, NMR, Antioxidant Activity, Flavonoids,

Abstract :

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.