Monosilapseudocyclacenes - ab initio treatment


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.625, ss.173-176, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 625
  • Basım Tarihi: 2003
  • Doi Numarası: 10.1016/s0166-1280(03)00016-2
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.173-176

Özet

Monosilapseudocyclacenes of F and P types were subjected to ab initio calculations at the level of 6-31G. The results indicate that F-type structure is comparatively more stable than P-type. F-type is also characterised with lower HOMO and higher LUMO energies than the P-type, thus the interfrontier molecular orbital energy gap is larger for F-type. (C) 2003 Elsevier Science B.V. All rights reserved.