Structural and electronic properties of ajoene molecule

Erkoc, S; Sumer, S; Erkoc, F

doi:10.1016/s0166-1280(03)00259-8

Structural and electronic properties of ajoene molecule

Atıf İçin Kopyala

Erkoc S., Sumer S., Erkoc F.

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

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
Hacettepe 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.