Skip navigation
  • Logo
  • Home
  • Communities
    & Collections
  • Research Outputs
  • Researchers
  • Projects
  • Explore by
    • Research Outputs
    • Researchers
    • Projects
  • Sign on to:
    • My DSpace
    • Receive email
      updates
    • Edit Account details
FFH logo

  1. RePhyChem
  2. Research Outputs
  3. Journal Article
Please use this identifier to cite or link to this item: https://dspace.ffh.bg.ac.rs/handle/123456789/996
Title: A DFT and PM6 study of free radical scavenging activity of ellagic acid
Authors: Marković, Zoran
Milenković, Dejan
Crossed D Signorović, Jelena
Dimitrić Marković, Jasmina 
Lučić, Bono
Amić, Dragan
Keywords: Ellagate anions;Ellagic acid;HAT;Radical scavenging;SET-PT;SPLET
Issue Date: 1-Jun-2013
Journal: Monatshefte fur Chemie
Abstract: 
Reaction enthalpies related to mechanisms of free radical scavenging activity of ellagic acid and its phenoxide anions were calculated by density functional theory and the semiempirical PM6 method. In addition to the gas phase, calculations are performed for water and benzene as the solvents, which may represent biological liquids and the membrane lipids, i.e., a natural environment for antiradical action. The thermodynamically favored mechanism depends on the polarity of reaction media, deprotonation degree of ellagic acid as well as the properties of scavenging radicals. The most acidic 3-OH group of ellagic acid is the active site for radical inactivation. The ellagate monoanions and dianions possess progressively better scavenging potency than unionized ellagic acid. The sequential proton loss electron transfer mechanism is the preferred reaction pathway for the ellagate monoanion and dianion in water. In benzene, ellagic acid inactivates free radicals by the hydrogen atom transfer mechanism. In the gas phase the latter mechanism is favored for all ellagic acid species. © 2013 Springer-Verlag Wien.
URI: https://dspace.ffh.bg.ac.rs/handle/123456789/996
ISSN: 0026-9247
DOI: 10.1007/s00706-013-0949-z
Appears in Collections:Journal Article

Show full item record

SCOPUSTM   
Citations

29
checked on Jul 5, 2025

Page view(s)

20
checked on Jul 6, 2025

Google ScholarTM

Check

Altmetric

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.


Explore by
  • Communities
    & Collections
  • Research Outputs
  • Researchers
  • Projects
University of Belgrade
Faculty of Physical Chemistry
Studentski trg 12-16
11158 Belgrade 118
PAC 105305
SERBIA
University of Belgrade Faculty of Physical Chemistry