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Open Chemistry

formerly Central European Journal of Chemistry

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Volume 10, Issue 1


Volume 13 (2015)

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

Raluca Pop / Mariana Ştefănut / Adina Căta / Cristian Tănasie / Mihai Medeleanu
Published Online: 2011-11-24 | DOI: https://doi.org/10.2478/s11532-011-0128-1


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: Anthocyanidins; Antioxidant character; Ab initio

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About the article

Published Online: 2011-11-24

Published in Print: 2012-02-01

Citation Information: Open Chemistry, Volume 10, Issue 1, Pages 180–186, ISSN (Online) 2391-5420, DOI: https://doi.org/10.2478/s11532-011-0128-1.

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© 2011 Versita Warsaw. This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License. BY-NC-ND 3.0

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