AM1 treatment of Huckel type cyclacenes


Turker L.

JOURNAL OF MOLECULAR STRUCTURE, vol.407, pp.217-220, 1997 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 407
  • Publication Date: 1997
  • Doi Number: 10.1016/s0022-2860(96)09598-1
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE
  • Page Numbers: pp.217-220
  • Keywords: cyclacene, cryptoannulenic effect, heat of formation, frontier molecular orbital energy, AM1 calculation, FORCE-FIELD, CORANNULENES, SIMULATION

Abstract

Semiempirical molecular orbital calculations at the level of AM1 type were carried out on Huckel type cyclacenes having arenoid rings (R) of 2-10. It has been found that the cryptoannulenic effect highly influences the molecular orbital characteristics of these systems. (C) 1997 Elsevier Science B.V.