Structural and electronic properties of ajoene molecule
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.631, pp.271-276, 2003 (SCI-Expanded, Scopus)
- 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
- Hacettepe 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.