The effect of para-cyclophane structure on cyclacenes


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.497, pp.11-17, 2000 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 497
  • Publication Date: 2000
  • Doi Number: 10.1016/s0166-1280(99)00194-3
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.11-17

Abstract

Semiempirical molecular orbital treatment at the level of AMI type has been performed on the Huckel type cyclacenes having the normal and the skew type para-cyclophane moiety embedded into their structures. The cyclophane effect is found to be operative on the lower members by veiling the cryptoannulenic effect which is influential on the heats of formation values and the frontier molecular orbital energies of the higher members as well as the parent cyclacenes. (C) 2000 Elsevier Science B.V. All rights reserved.