DETERMINATION FUNCTIONAL THEORY INVESTIGATION OF POLYPHENOLIC COMPOUNDS REACTIONS: NMR STUDY

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MONAJJEMI M.; EGHDAMI A.

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Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2011 | Volume:8 | Issue:1 Page(s): 67-76

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Information Journal Paper

Title

DETERMINATION FUNCTIONAL THEORY INVESTIGATION OF POLYPHENOLIC COMPOUNDS REACTIONS: NMR STUDY

Author(s)

MONAJJEMI M. | EGHDAMI A. | Issue Writer Certificate

Keywords

POLYPHENOLSQ3

DFTQ2

NMRQ1

ANTIOXIDANT ACTIVITYQ2

FLAVONOIDSQ2

Abstract

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.

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APA: Copy

MONAJJEMI, M., & EGHDAMI, A.. (2011). DETERMINATION FUNCTIONAL THEORY INVESTIGATION OF POLYPHENOLIC COMPOUNDS REACTIONS: NMR STUDY. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 8(1), 67-76. SID. https://sid.ir/paper/207712/en

Vancouver: Copy

MONAJJEMI M., EGHDAMI A.. DETERMINATION FUNCTIONAL THEORY INVESTIGATION OF POLYPHENOLIC COMPOUNDS REACTIONS: NMR STUDY. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2011;8(1):67-76. Available from: https://sid.ir/paper/207712/en

IEEE: Copy

M. MONAJJEMI, and A. EGHDAMI, “DETERMINATION FUNCTIONAL THEORY INVESTIGATION OF POLYPHENOLIC COMPOUNDS REACTIONS: NMR STUDY,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 8, no. 1, pp. 67–76, 2011, [Online]. Available: https://sid.ir/paper/207712/en

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