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Number of results

Journal

2012 | 10 | 1 | 180-186

Article title

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

Content

Title variants

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.

Publisher

Journal

Year

Volume

10

Issue

1

Pages

180-186

Physical description

Dates

published
1 - 2 - 2012
online
24 - 11 - 2011

Contributors

author
  • National Institute for Research and Development in Electrochemistry and Condensed Matter
  • National Institute for Research and Development in Electrochemistry and Condensed Matter
author
  • National Institute for Research and Development in Electrochemistry and Condensed Matter
  • National Institute for Research and Development in Electrochemistry and Condensed Matter
  • “POLITEHNICA” University of Timişoara

References

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Document Type

Publication order reference

Identifiers

YADDA identifier

bwmeta1.element.-psjd-doi-10_2478_s11532-011-0128-1
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