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AM1 treatment of some [2(2)](1,4)-cyclophane-fused tetraazaporphyrins
Date
2000-09-18
Author
Türker, Burhan Lemi
Metadata
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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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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...
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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.
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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.
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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.