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

Date

2000-09-18

Author

Türker, Burhan Lemi

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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.

Subject Keywords

Porphyrins, Metalloporphyrins, Tetraazaporphyrins, Cyclophanes, Am1 treatment

URI

https://hdl.handle.net/11511/62257

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(00)00318-3

Collections

Department of Chemistry, Article

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AM1 treatment of certain cyclophane-fused tetraazaporphyrins Türker, Burhan Lemi (1999-04-01) 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, wherea...
AM1 treatment of monogermacyclacenes Türker, Burhan Lemi (1998-03-01) Semi-empirical molecular orbital treatment of monogermacyclacenes of two different types has been performed at the level of AM1 type calculations. The effect of germanium substitution is found to be moderately destabilizing but it becomes less pronounced in larger systems. The heats of Formation values of these classes of structures are endothermic and exhibit cryptoannulenic effect. Also some physicochemical properties of monogermacyclacenes have been estimated.
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 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 some (nH(2)+mC)@C-60 systems Türker, Burhan Lemi (Elsevier BV, 2004-07-05) Some (nH(2) + MC)@C-60 systems (2H(2) + 4C)@C-60, (3H(2) + 4C)@C-60 and (H-2 + 5C)@C-60, are considered for AM1 (RHF) type semiempirical quantum chemical treatment. They were found to be stable and endothermic. In the case of (2H(2) + 4C)@C-60 and (H-2 + 5C)@C-60 systems, one of the hydrogen molecules possess elongated sigma-bonding indicative of some sort of homolytic dissociation.

Citation Formats

B. L. Türker, “AM1 treatment of some [2(2)](1,4)-cyclophane-fused tetraazaporphyrins,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 119–124, 2000, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62257.