Quantum chemical investigation of monostanna[n]cyclacenes

Date

2003-12-01

Author

Azizoglu, A

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

58
views

0
downloads

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.

Subject Keywords

Tin, Tin compounds, Cyclacenes, Monostannacyclacenes, PM3 semiempirical calculations

URI

https://hdl.handle.net/11511/64021

Journal

STRUCTURAL CHEMISTRY

DOI

https://doi.org/10.1023/b:stuc.0000007568.42166.2a

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

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...
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 - 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 ...
A theoretical study on the strong codimer of C-60 and Si-60, C58Si58 Türker, Burhan Lemi (2001-07-09) The strong codimer Of C-60 and Si-60 that is C58Si58 is considered for AM1 type semiempirical molecular orbital treatment at the, restricted Hartree-Fock level. The results reveal that C58Si58 structure should be highly endothermic but a stable molecule. The structure is expected to have some nonlinear properties.
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.

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.