Determination Functional Theory Investigation of Polyphenolic Compounds Reactions: NMR study
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
M. Monajjemi
1
(-)
A. Eghdami
2
(-)
کلید واژه: Polyphenols, DFT, NMR, Antioxidant Activity, Flavonoids,
چکیده مقاله :
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.
