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Czasopismo
2012 | 10 | 1 | 180-186
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
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.
Słowa kluczowe
Wydawca

Czasopismo
Rocznik
Tom
10
Numer
1
Strony
180-186
Opis fizyczny
Daty
wydano
2012-02-01
online
2011-11-24
Twórcy
autor
  • National Institute for Research and Development in Electrochemistry and Condensed Matter, ralucapop24@gmail.com
  • National Institute for Research and Development in Electrochemistry and Condensed Matter
autor
  • National Institute for Research and Development in Electrochemistry and Condensed Matter
  • National Institute for Research and Development in Electrochemistry and Condensed Matter
Bibliografia
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Typ dokumentu
Bibliografia
Identyfikatory
Identyfikator YADDA
bwmeta1.element.-psjd-doi-10_2478_s11532-011-0128-1
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