Ab initio study regarding the evaluation of the antioxidant character of cyanidin, delphinidin and malvidin

• Authors: Raluca Pop , Mariana Ştefănut , Adina Căta , Cristian Tănasie , Mihai Medeleanu
• Languages of publication: EN

Abstracts

EN

A theoretical study regarding the evaluation of the antioxidant character of three of the most wide-spread anthocyanidins (cyanidin, delphinidin and malvidin) was carried out at ab initio level. Different parameters (bond dissociation enthalpy, ionization potential, proton affinity, and electron transfer enthalpy) were computed for each OH group of the compounds in order to predict their antioxidant capacity. Several molecular descriptors based on frontier molecular orbital theory (hardness, electrophilicity, frontier charge density) were also calculated, as well as the atomic charges corresponding to the O atoms of the hydroxyl groups.

Keywords

EN

Anthocyanidins; Antioxidant character; Ab initio

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2012
• Volume: 10
• Issue: 1
• Pages: 180-186

Dates

published

1 - 2 - 2012

online

24 - 11 - 2011

Contributors

author

Raluca Pop

• National Institute for Research and Development in Electrochemistry and Condensed Matter

author

Mariana Ştefănut

• National Institute for Research and Development in Electrochemistry and Condensed Matter

author

Adina Căta

• National Institute for Research and Development in Electrochemistry and Condensed Matter

author

Cristian Tănasie

• National Institute for Research and Development in Electrochemistry and Condensed Matter

author

Mihai Medeleanu

• “POLITEHNICA” University of Timişoara

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Identifiers

DOI

10.2478/s11532-011-0128-1