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2007-02-15 - Article/Dans un journal avec peer-review - Anglais - 8 page(s)

Kozlowski Dorothée , Trouillas P., Calliste C., Marsal Philippe, Lazzaroni Roberto , Duroux J.L., "Density Functional Theory Study of the Conformational, Electronic, and Antioxidant Properties of Natural Chalcones" in Journal of Physical Chemistry A, 111, 6, 1138-1145

  • Edition : American Chemical Society, Washington (DC)
  • Codes CREF : Chimie quantique (DI1321), Optique (DI1250)
  • Unités de recherche UMONS : Chimie des matériaux nouveaux (S817)
  • Instituts UMONS : Institut de Recherche en Science et Ingénierie des Matériaux (Matériaux)
Texte intégral :

Abstract(s) :

(Anglais) Chalcones are natural compounds that are largely distributed in plants, fruits, and vegetables. They belong to the flavonoid group of molecules, and some of them exhibit numerous biological activities. The results of quantum chemical calculations (based on density functional theory, using the B3P86 exchange-correlation potential) are reported for 11 chalcones, in the gas phase and in the presence of an implicit solvent (using the conductor-like polarizable continuum model, C-PCM). These results are discussed in regard to the capacity of these chalcones to scavenge the 2,2-diphenyl-1-pycril-hydrazyl (DPPH) free radical. The O-H bond dissociation enthalpy (BDE) parameter, which is calculated for each OH group, seems to be the best indicator of the anti-radical property of these compounds. This demonstrates the importance of the H atom transfer mechanism to explain their capacity to scavenge the free radicals. The active sites are identified as the 6‘-OH group and the 3,4-dihydroxy-catechol. The a,ß-double bond is influential in determining the activity.

Notes :
  • (Anglais) Publié en ligne le 25 janvier 2007
Identifiants :
  • DOI : 10.1021/jp066496+