Cyclacenes having mono boron or nitrogen atom in the backbone - a theoretical study


Turker L., Gumus S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.674, pp.185-189, 2004 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 674
  • Publication Date: 2004
  • Doi Number: 10.1016/j.theochem.2003.11.040
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.185-189

Abstract

Semi-empirical molecular orbital treatment at the level of AMI unrestricted Hartree-Fock type calculations was performed on the Huckel type boron and nitrogen substituted cyclacenes. Substitution is done either in a peri position or a fusion points. Boron substitution is found to be destabilizing. whereas nitrogen substitution has stabilizing effect on parent cyclacenes. (C) 2003 Elsevier B.V. All rights reserved.