determination functional theory investigation of polyphenolic compounds reactions: nmr study

نویسندگان

m. monajjemi

a. eghdami

چکیده

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.

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عنوان ژورنال:
journal of physical & theoretical chemistry

ISSN

دوره 8

شماره 1 2011

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