Food Science and Technology Research
Online ISSN : 1881-3984
Print ISSN : 1344-6606
ISSN-L : 1344-6606
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Molecular Orbital Analysis of Antioxidative Activity of Phenolics from Tessaria integrifolia and Piper elongatum
Masashi ETO, Chikako MASUOKA, Toru YAMASAKI, Kazunobu HARANO, Masateru ONO
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Keywords: antioxidative effect, semi-empirical MO calculation, bond dissociation enthalpy, ionization potential, flavonoids, phenolics
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2008 Volume 14 Issue 4 Pages 415

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Abstract
Bond dissociation enthalpies (BDEs) for phenolic constituents from Tessaria integrifolia RUIZ. et Pavon and Piper elongatum VAHL. have been calculated using the semi-empirical molecular orbital (MO) method (PM3). A significant correlation between the BDE of the phenolics and their radical-scavenging effect was found. The BDEs evaluated by semi-empirical MOs can provide a convenient and useful clue for assessment of the antioxidative activity of phenolics.
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© 2008 by Japanese Society for Food Science and Technology

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