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


Türker L., Gumus S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.679, ss.143-147, 2004 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 679 Konu: 3
  • Basım Tarihi: 2004
  • Doi Numarası: 10.1016/j.theochem.2004.03.023
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayıları: ss.143-147

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.