Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1404064 | Journal of Molecular Structure | 2009 | 5 Pages |
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Rosa Guzmán, Cristobalina Santiago, Mario Sánchez,