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A density functional study of antioxidant properties on anthocyanidins

✍ Scribed by Rosa Guzmán; Cristobalina Santiago; Mario Sánchez

Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
920 KB
Volume
935
Category
Article
ISSN
0022-2860

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✦ Synopsis

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 P peonidin > pelargonidin.

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