Germaannulenic cyclacenes - AM1 treatment

Date

2000-10-23

Author

Türker, Burhan Lemi

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Germaannulenic cyclacenes having R = 3-9 arenoid rings were considered for AM1 type semi-empirical molecular orbital calculations. These yet non-existent structures were expected to be stable but endothermic for R = 3-7 and exothermic for R = 8 and 9. Also, no first- or second-order cryptoannulenic effect is exhibited.

Subject Keywords

AM1 calculations, Cryptoannulenic effect, Cyclacenes, Germaannulenic cyclacenes

URI

https://hdl.handle.net/11511/62374

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(00)00462-0

Collections

Department of Chemistry, Article

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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.
1,4-didecapentaene-substituted cyclacenes - AM1 treatment Türker, Burhan Lemi (2002-07-05) Austin model I type semi-empirical calculations are performed to calculate various energies and to get some molecular orbital properties of the 1,4-didecapentaene-substituted cyclacenes having 3-8 benzenoid rings. The systems considered should be stable, endothermic and possibly have some non-linear properties.
The effect of boron substitution on cyclacenes Türker, Burhan Lemi; Azizoglu, A (2001-01-15) AM1-type semiempirical molecular orbital treatment was performed on the Huckel-type cyclacenes having certain number of boron atoms at the peri-positions and at the fusion sites of the arenoid rings. The effect of boron atoms is generally destabilizing in all the cases as compared to their unsubstituted cyclacene counterparts. The AM1 results revealed that certain properties of the boron-substituted cyclacenes are affected not only by the number of arenoid rings they have but also by the nature of their per...
Fluorinated cyclacenes - AM1 treatment Türker, Burhan Lemi (2002-07-05) The peripherally fluorinated Huckel type cyclacenes having 3-7 benzenoid rings (R) were considered for AM1 (restricted Hartree-Fock) type semiempirical quantum chemical treatment. The cyclacenes having one or two of the peripheries completely fluorinated constitute type-I and type-H structures, respectively. All of them were found to be stable. Type-I systems are endogenic but type-II structures, R:5 onwards are exogenic. The cryptoannulenic effect was found to be operative partly on the heats of formations...

Citation Formats

B. L. Türker, “Germaannulenic cyclacenes - AM1 treatment,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 175–179, 2000, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62374.