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 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 631
  • Publication Date: 2003
  • Doi Number: 10.1016/s0166-1280(03)00237-9
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • 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

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.