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


Turker L., Gumus S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.679, no.3, pp.143-147, 2004 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 679 Issue: 3
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2004.03.023
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.143-147
  • Keywords: cyclacenes, boron, nitrogen, silicon, germanium, AM1 calculations, CRYPTOANNULENIC BEHAVIOR, AM1 TREATMENT, CORANNULENES, CONJUGATION, HUCKEL, CARBON

Abstract

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.