AM1 treatment of Huckel type cyclacenes

Date

1997-05-30

Author

Türker, Burhan Lemi

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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.

Subject Keywords

AM1 calculation, Frontier molecular orbital energy, Heat of formation, Cryptoannulenic effect, Cyclacenes

URI

https://hdl.handle.net/11511/62399

Journal

JOURNAL OF MOLECULAR STRUCTURE

DOI

https://doi.org/10.1016/s0022-2860(96)09598-1

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...
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Citation Formats

B. L. Türker, “AM1 treatment of Huckel type cyclacenes,” JOURNAL OF MOLECULAR STRUCTURE, pp. 217–220, 1997, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62399.