Fluorinated cyclacenes - AM1 treatment


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.587, pp.57-61, 2002 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 587
  • Publication Date: 2002
  • Doi Number: 10.1016/s0166-1280(02)00094-5
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.57-61

Abstract

The peripherally fluorinated Huckel type cyclacenes having 3-7 benzenoid rings (R) were considered for AM1 (restricted Hartree-Fock) type semiempirical quantum chemical treatment. The cyclacenes having one or two of the peripheries completely fluorinated constitute type-I and type-H structures, respectively. All of them were found to be stable. Type-I systems are endogenic but type-II structures, R:5 onwards are exogenic. The cryptoannulenic effect was found to be operative partly on the heats of formations of type-I systems. Whereas in both systems, the HOMO, LUMO and the frontier molecular orbital energy gaps are strongly influenced by the cryptoannulenic effect. (C) 2002 Elsevier Science B.V. All rights reserved.