Theoretical investigation of quercetin and its radical isomers

Erkoc E., Erkoc F., Keskin N.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.631, pp.141-146, 2003 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 631
  • Publication Date: 2003
  • Doi Number: 10.1016/s0166-1280(03)00237-9
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.141-146
  • Keywords: quercetin, antioxidant, semi-empirical austin model 1 method, ANTIOXIDANT ACTIVITY, LIPID-PEROXIDATION, DNA-DAMAGE, AB-INITIO, FLAVONOIDS, NARINGENIN, PROLIFERATION, POLYPHENOLS, COMPLEXES, APIGENIN
  • Gazi University Affiliated: No

Abstract

The structural and electronic properties of quercetin and its five radical isomers have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties of the systems considered have been calculated by semi-empirical self-consistend-field molecular orbital theory at the level AM1 within UHF formalism in their ground state. Conclusions have been drawn by comparing with experimental results. (C) 2003 Elsevier B.V. All rights reserved.