Some properties of cyclacenes and silacyclacenes

Date

1997-04-01

Author

Türker, Burhan Lemi
Celebi, N

Metadata

Show full item record

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

Item Usage Stats

116
views

0
downloads

Various Huckel type cyclacenes and silacyclacenes are subject to semi-empirical molecular orbital treatment at the level of AMI type. Cyclacenes having silicon atom at the peri and fusion points of arenoid rings as well as all-silated cyclacenes are considered. The cryptoannulenic effects, frontier molecular orbital energies, geometries and polarizabilities of these structures have been examined.

Subject Keywords

Polarizability, FMO energies, AM1 calculations, Monosilacyclacenes, Silacyclacenes, Cyclacenes

URI

https://hdl.handle.net/11511/62617

Journal

BULLETIN DES SOCIETES CHIMIQUES BELGES

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

The effect of para-cyclophane structure on cyclacenes Türker, Burhan Lemi (2000-02-01) Semiempirical molecular orbital treatment at the level of AMI type has been performed on the Huckel type cyclacenes having the normal and the skew type para-cyclophane moiety embedded into their structures. The cyclophane effect is found to be operative on the lower members by veiling the cryptoannulenic effect which is influential on the heats of formation values and the frontier molecular orbital energies of the higher members as well as the parent cyclacenes.
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
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.
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 ...
Cycled-fused-borazines - MNDO and AMI treatments Türker, Burhan Lemi (Elsevier BV, 2003-11-17) The Huckel type cycled-fused-borazines which are analogous to cyclacenes are considered for the semiempirical molecular orbital treatment at the level of MNDO and AMI type calculations. The structures having 3-10 arenoid rings (R) are considered. It has been found that they should be thermally stable and exogenic. Moreover, these properties get more and more as R increases. The systems exhibit no cryptoannulenic effect on any of the properties presently studied, showing that the peripheral circuits, unlike ...

Citation Formats

B. L. Türker and N. Celebi, “Some properties of cyclacenes and silacyclacenes,” BULLETIN DES SOCIETES CHIMIQUES BELGES, pp. 201–204, 1997, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62617.