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 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 679 Issue: 3
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2004.03.023
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.143-147
  • Keywords: cyclacenes, boron, nitrogen, silicon, germanium, AM1 calculations, CRYPTOANNULENIC BEHAVIOR, AM1 TREATMENT, CORANNULENES, CONJUGATION, HUCKEL, CARBON
  • Middle East Technical University Affiliated: No

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.