1,4-didecapentaene-substituted cyclacenes - AM1 treatment


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.587, ss.19-23, 2002 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 587
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1016/s0166-1280(02)00110-0
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.19-23

Özet

Austin model I type semi-empirical calculations are performed to calculate various energies and to get some molecular orbital properties of the 1,4-didecapentaene-substituted cyclacenes having 3-8 benzenoid rings. The systems considered should be stable, endothermic and possibly have some non-linear properties. (C) 2002 Elsevier Science B.V. All rights reserved.