AM1 treatment of certain cyclophane-fused tetraazaporphyrins

Date

1999-04-01

Author

Türker, Burhan Lemi

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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

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AM1 treatment of some [2(2)](1,4)-cyclophane-fused tetraazaporphyrins Türker, Burhan Lemi (2000-09-18) 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.
AM1 treatment of silacyclacenes Türker, Burhan Lemi (Informa UK Limited, 1997-01-01) Semi-empirical molecular orbital treatment at the level of AM1 type has been performed on Huckel type silacyclacenes having arenoid rings (R) of 2-9. The first and second type cryptoannulenic effects are defined.
AM1 and PM3 treatment of Huckel type cyclacenes Türker, Burhan Lemi; Celebi, N (2000-06-01) Semi-empirical molecular orbital treatment at the level of AM1 and PM3 has been performed on the Huckel type cyclacenes. The effect of peripheral circuits on the stabilities and the interfrontier energy gaps of cyclacenes has been investigated.
AM1 treatment of Huckel type cyclacenes Türker, Burhan Lemi (1997-05-30) Semiempirical molecular orbital calculations at the level of AM1 type were carried out on Huckel type cyclacenes having arenoid rings (R) of 2-10. It has been found that the cryptoannulenic effect highly influences the molecular orbital characteristics of these systems. (C) 1997 Elsevier Science B.V.
AM1 treatment of cyclophanes with vinylic bridges Türker, Burhan Lemi (Informa UK Limited, 1999-01-01) Semi-empirical molecular orbital treatment at the level of AM1 type has been performed on the cyclophanes having vinylic bridges. The Hamiltonicity of the cyclophanes is introduced. It has been found that within the isomeric set of these endothermic compounds, the least and the most endothermic ones are Hamiltonian and nonHamiltonian, respectively.

Citation Formats

B. L. Türker, “AM1 treatment of certain cyclophane-fused tetraazaporphyrins,” JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, pp. 259–264, 1999, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62308.