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

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.530, pp.119-124, 2000 (SCI-Expanded) identifier identifier


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.