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1 2012

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

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Pop R. , Ştefănut M. , Căta A. , Tănasie C. , Medeleanu M.

Open Chemistry

2012

tom 10

nr 1

180-186

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.