Over the past decade, the chemical behavior of flavonoids as antioxidants has become the subject of intense experimental research. In this paper, we use a quantum-chemical approach to shed light on the reactivity of four poly phenols, Benzoic acid, vanilic acid, gallic acid and flavone . In order to establish the most efficient theoretical methodology, different methods, either Hartree—Fock-based or derived from density functional theory, and different basis sets from 6-31G(d) to 6-31G and 3-21G were tested on Benzoic acid , vanilic acid, gallic acid and flavone that it is phenolic compounds. This research showed oxygen atoms have very important role in these molecules.
Monajjemi, M., & Eghdami, A. (2011). Determination Functional Theory Investigation of Polyphenolic Compounds Reactions: NMR study. Journal of Physical & Theoretical Chemistry, 8(1), 67-76.
MLA
M. Monajjemi; A. Eghdami. "Determination Functional Theory Investigation of Polyphenolic Compounds Reactions: NMR study". Journal of Physical & Theoretical Chemistry, 8, 1, 2011, 67-76.
HARVARD
Monajjemi, M., Eghdami, A. (2011). 'Determination Functional Theory Investigation of Polyphenolic Compounds Reactions: NMR study', Journal of Physical & Theoretical Chemistry, 8(1), pp. 67-76.
VANCOUVER
Monajjemi, M., Eghdami, A. Determination Functional Theory Investigation of Polyphenolic Compounds Reactions: NMR study. Journal of Physical & Theoretical Chemistry, 2011; 8(1): 67-76.
)