AM1 treatment of certain cyclophane-fused tetraazaporphyrins

Turker L.

JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, vol.3, no.4, pp.259-264, 1999 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 3 Issue: 4
  • Publication Date: 1999
  • Journal Name: JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.259-264
  • Middle East Technical University Affiliated: No

Abstract

An AM1-type semiempirical molecular orbital treatment has been performed on certain [2(2)]-type cyclophane-fused tetraazaporphyrins. It has been found that within the isomeric set of structures the most and the least endothermic porphyrins are the ones having non-Hamiltonian and Hamiltonian cyclophane moieties respectively. On the other hand, the lowest HOMO and LUMO and the highest HOMO energies are possessed by the structures bearing Hamiltonian and non-Hamiltonian cyclophane moieties respectively, whereas the highest LUMO energy belongs to a Hamiltonian cyclophane-fused system within the same type of isomeric structures. Copyright (C) 1999 John Wiley & Sons, Ltd.