The effect of cyclization on acenes

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.531, pp.333-337, 2000 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 531
  • Publication Date: 2000
  • Doi Number: 10.1016/s0166-1280(00)00466-8
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.333-337
  • Keywords: cyclacenes, acenes, 1,4-dihydrocyclacenes, AM1 calculations, cyclizations, POLYCYCLIC AROMATIC-HYDROCARBONS, AM1 TREATMENT, CYCLACENES, HUCKEL
  • Middle East Technical University Affiliated: No

Abstract

AM1 type semiempirical calculations were carried out involving acenes, dihydrocyclacenes and cyclacenes, in order to analyze the stabilizing and destabilizing factors effective on the cyclization of acenes to construct cyclacenes. Also, the effect of cyclization on the frontier molecular orbitals was discussed. (C) 2000 Elsevier Science B.V. All rights reserved.