Mono, B, N, Si, or Ge substituted cyclacenes. A theoretical study


Turker L., Gumus S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.679, sa.3, ss.143-147, 2004 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 679 Sayı: 3
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2004.03.023
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.143-147
  • Anahtar Kelimeler: cyclacenes, boron, nitrogen, silicon, germanium, AM1 calculations, CRYPTOANNULENIC BEHAVIOR, AM1 TREATMENT, CORANNULENES, CONJUGATION, HUCKEL, CARBON
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

AM1 type semi-empirical (RHF) calculations are used for investigation of the structural and electronic properties of boron, nitrogen, silicon and germanium embedded cyclacenes. All structures are found to be stable but endothermic. While nitrogen substitution has stabilizing effect on the parent cyclacene, boron, silicon or germanium destabilize the parent structure. (C) 2004 Elsevier B.V. All rights reserved.