The effect of para-cyclophane structure on cyclacenes

Date

2000-02-01

Author

Türker, Burhan Lemi

Metadata

Show full item record

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

Item Usage Stats

220
views

0
downloads

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.

Subject Keywords

Cyclacenes, Cyclophanes, Cryptoannulenic effect, AM1 calculations

URI

https://hdl.handle.net/11511/62272

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(99)00194-3

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...
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.
Some properties of cyclacenes and silacyclacenes Türker, Burhan Lemi; Celebi, N (1997-04-01) 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.
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
The effect of the different donor units on fluorescent conjugated polymers containing 2,1,3-benzooxadiazole as the acceptor unit Goker, Seza; Hizalan, Gonul; Ileri, Merve; Hacioglu, Serife O.; Toppare, Levent Kamil (2015-08-15) A series of monomers were synthesized via Stille coupling to obtain low-band gap conjugated polymers namely poly(5,6-bis(octyloxy)-4,7-di(thieno[3,2-b]thiophen-2-yl)benzo[c][1,2,5]oxadiazole (PTTBO)), poly(5,6-bis(octyloxy)-4,7-di(selenophen-2-yl)benzo[c][1,2,5]oxadiazole (PSBO)) and poly(5,6-bis(octyloxy)-4,7-di(furan-2-yl)benzo[c][1,2,5]oxadiazole (PFBO)) which comprise electron-rich thieno[3,2b]thiophene (TT), selenophene and furan, as the donor units in conjugation with electron-deficient 2,1,3-benzooxa...

Citation Formats

B. L. Türker, “The effect of para-cyclophane structure on cyclacenes,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 11–17, 2000, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62272.