Structural and electronic properties of ajoene molecule

Erkoc S., Sumer S., Erkoc F.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.631, pp.271-276, 2003 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 631
  • Publication Date: 2003
  • Doi Number: 10.1016/s0166-1280(03)00259-8
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.271-276
  • Keywords: ajoene, antioxidant, semi-empirical AM1 method, ALLIUM CHEMISTRY, IDENTIFICATION, ONION, DRUG, RAMP
  • Middle East Technical University Affiliated: No

Abstract

The structural and electronic properties of ajoene molecule have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the system has been optimized and the electronic properties of the system considered has been calculated by semiempirical self-consistent-field molecular orbital theory at the AMI level within RHF formalism in its ground state. (C) 2003 Elsevier B.V. All rights reserved.