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AM1 treatment of certain cyclophane-fused tetraazaporphyrins
Date
1999-04-01
Author
Türker, Burhan Lemi
Metadata
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Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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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.
Subject Keywords
Porphyrins
,
AM1 treatment
,
Cyclophanes
,
Frontier molecular orbitals
URI
https://hdl.handle.net/11511/62308
Journal
JOURNAL OF PORPHYRINS AND PHTHALOCYANINES
Collections
Department of Chemistry, Article