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 İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 631
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0166-1280(03)00259-8
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.271-276

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.