Quantum chemical investigation of monostanna[n]cyclacenes

Azizoglu, A
Semiempirical molecular orbital treatment at the level of PM3 type calculations has been performed on the Huckel-type monostannacyclacenes having tin atom at the fusion and periposition of arenoid rings. The effect of tin substitution is found to be moderately destabilizing, but it becomes less pronounced in larger systems. The heats of formation values of fusion- and peri-type monostannacyclacenes, in some cases, are more endothermic and, in some cases, less endothermic as compared to the cyclacenes having the same n (the number of arenoid rings) value. The frontier molecular orbital energies, cryptoannulenic effects, geometries, and dipole moments of these structures have also been examined.


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...
Borazine embedded cyclacenes - a theoretical study
Turker, L; Erkoç, Şakir (2000-10-23)
Semiempirical molecular orbital treatment at the level of an AM1 type has been performed on the Huckel type borazine embedded cyclacenes having 3-10 arenoid rings. Although, the thermodynamic energies exhibit no cryptoannulenic effect depending on the 4m or 4m + 2 nature of the peripheral circuits, the HOMO and LUMO energies, as well as the interfrontier molecular orbital gaps are affected by the cryptoannulenic effect. In general, the peripheries have opposite charge accumulation leading to the arousal of ...
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.
Germaannulenic cyclacenes - AM1 treatment
Türker, Burhan Lemi (2000-10-23)
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.
Borazine embedded cyclacenes-MINDO3 treatment
Turker, L; Erkoç, Şakir (2002-02-14)
The Huckel type cyclacenes having embedded borazine moiety are considered for the semiempirical molecular orbital treatment at the level of MINDO3 type calculations. The structures considered possess three to 10 arenoid rings. It has been found that they should be thermally stable but the endogenicity increases as the size increases. No cryptoannulenic effect is exhibited by these structures on the energies considered, however, on the dipole moments the effect is influential.
Citation Formats
A. Azizoglu, “Quantum chemical investigation of monostanna[n]cyclacenes,” STRUCTURAL CHEMISTRY, pp. 575–580, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/64021.