Germaannulenic cyclacenes - AM1 treatment

2000-10-23
Türker, Burhan Lemi
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.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Suggestions

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.
Cyclacene tubes having silaannulenic peripheries - AM1 treatment
Türker, Burhan Lemi; Bayer, I (2000-07-01)
The cyclacene tubes T(R, r) consisting of the Huckel type intermolecularly unioned (r = 6) cyclacenes having R arenoid rings (R = 3 - 6) and a single silaannulenic periphery are considered for AM1 type semiempirical molecular orbital calculations. The cases in which the silaannulenic periphery occupies different locations (layers A-D from top to middle) along the tube axis are investigated. It has been found that doping of silicon atoms in the top (or bottom) periphery of the cyclacene tubes has a stabilizi...
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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...
A theoretical study on certain C-58 species
Türker, Burhan Lemi (2001-08-27)
Various electronic states of C-58 structure which is theoretically obtained from C-60 molecule by removing a C-2 unit and deleting a C-C bond shared by two adjacent hexagons have been considered for AM1 (UHF) type semiempirical molecular orbital calculations.
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.