AM1 treatment of some [2(2)](1,4)-cyclophane-fused tetraazaporphyrins


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.530, ss.119-124, 2000 (SCI İndekslerine Giren Dergi)

  • Cilt numarası: 530
  • Basım Tarihi: 2000
  • Doi Numarası: 10.1016/s0166-1280(00)00318-3
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Sayfa Sayısı: ss.119-124

Özet

AM1-type semiempirical molecular orbital calculations at the level of RHF approach have bean performed on certain [2(2)](1,4)-cyclophane-fused tetraazaporphyrins having Be+2, Si+2, Si+4, Ge+2, Ge+4 and Zn+2 as the central ions. The geometries, stabilities and the frontier molecular orbital energies were discussed. (C) 2000 Elsevier Science B.V. All rights reserved.