Structural and electronic properties of ajoene molecule

Erkoc S., Sumer S., Erkoc F.

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

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 631
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0166-1280(03)00259-8
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.271-276
  • Anahtar Kelimeler: ajoene, antioxidant, semi-empirical AM1 method, ALLIUM CHEMISTRY, IDENTIFICATION, ONION, DRUG, RAMP
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

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.