A density functional study of antioxidant properties on anthocyanidins
Abstract
A density functional theory (DFT) study, using the B3LYP/6-31G(d,p) method, was performed in a attempt to understand the antioxidant properties of some anthocyanidins. This study is based on the H-atom transfer mechanism, which implicates the evaluation of the bond dissociation enthalphy (BDE) of all OH substituents in each structure. The electronic structures studied in this paper are: aurantinidin, cyanidin, delphinidin, malvinidin, pelargonidin and peonidin. Analysis of the computed results suggest that the antioxidant capacity of those structures is in the following order: cyanidin > malvidin > aurantinidin > delphinidin ⩾ peonidin > pelargonidin.
- Publication:
-
Journal of Molecular Structure
- Pub Date:
- October 2009
- DOI:
- 10.1016/j.molstruc.2009.06.048
- Bibcode:
- 2009JMoSt.935..110G