Borazine embedded cyclacenes - a theoretical study

Date

2000-10-23

Author

Turker, L
Erkoç, Şakir

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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 dipole moment originating from the nitrogen-rich periphery to the boron-rich periphery.

Subject Keywords

Cyclacenes, AM1 calculations, Acenes, Borazole, Borazine

URI

https://hdl.handle.net/11511/56819

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(00)00464-4

Collections

Department of Physics, Article

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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.
AM1 treatment of silacyclacenes Türker, Burhan Lemi (Informa UK Limited, 1997-01-01) Semi-empirical molecular orbital treatment at the level of AM1 type has been performed on Huckel type silacyclacenes having arenoid rings (R) of 2-9. The first and second type cryptoannulenic effects are defined.
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.
AM1 treatment of monogermacyclacenes Türker, Burhan Lemi (1998-03-01) Semi-empirical molecular orbital treatment of monogermacyclacenes of two different types has been performed at the level of AM1 type calculations. The effect of germanium substitution is found to be moderately destabilizing but it becomes less pronounced in larger systems. The heats of Formation values of these classes of structures are endothermic and exhibit cryptoannulenic effect. Also some physicochemical properties of monogermacyclacenes have been estimated.
Theoretical aspects of Si-60 structure having endohedral beryllium species, Be and Be+2 Türker, Burhan Lemi (2001-07-30) Endohedrally Be and Be+2 doped Si-60 structures, Be@Si-60 and Be+2C@Si-60 are considered for AM1 type semiempirical molecular orbital treatment at the restricted Hartree-Fock level. The highly endothermic but stable structures are expected as the result of the calculations. Some donor-acceptor type electronic interaction between the dopants, Be and Be+2, and Si-60 cage occurs, causing some geometry distortions leading to high dipole moments as well as affecting the molecular orbitals

Citation Formats

L. Turker and Ş. Erkoç, “Borazine embedded cyclacenes - a theoretical study,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 401–405, 2000, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56819.