AM1 treatment of certain cyclophane-fused tetraazaporphyrins

Turker L.

JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, cilt.3, sa.4, ss.259-264, 1999 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 3 Sayı: 4
  • Basım Tarihi: 1999
  • Dergi Adı: JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.259-264
  • Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

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.