Cyclacene tubes having silaannulenic peripheries - AM1 treatment

Date

2000-07-01

Author

Türker, Burhan Lemi
Bayer, I

Metadata

Show full item record

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

Item Usage Stats

126
views

0
downloads

The cyclacene tubes T(R, r) consisting of the Huckel type intermolecularly unioned (r = 6) cyclacenes having R arenoid rings (R = 3 - 6) and a single silaannulenic periphery are considered for AM1 type semiempirical molecular orbital calculations. The cases in which the silaannulenic periphery occupies different locations (layers A-D from top to middle) along the tube axis are investigated. It has been found that doping of silicon atoms in the top (or bottom) periphery of the cyclacene tubes has a stabilizing effect irrespective of 4m or 4m + 2 type character and thus no cryptoannulenic effect is exhibited. The silicon doping in every case is characterized with endothermic heats of formation with local minima for tubes with R = 4.

Subject Keywords

Nanotubes, Cyclacenes, Silacyclacenes, Cyclacene tubes, Cryptoannulenic effect

URI

https://hdl.handle.net/11511/62573

Journal

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

DOI

https://doi.org/10.1016/s0022-3697(99)00360-1

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

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.
Fluorinated cyclacenes - AM1 treatment Türker, Burhan Lemi (2002-07-05) The peripherally fluorinated Huckel type cyclacenes having 3-7 benzenoid rings (R) were considered for AM1 (restricted Hartree-Fock) type semiempirical quantum chemical treatment. The cyclacenes having one or two of the peripheries completely fluorinated constitute type-I and type-H structures, respectively. All of them were found to be stable. Type-I systems are endogenic but type-II structures, R:5 onwards are exogenic. The cryptoannulenic effect was found to be operative partly on the heats of formations...
Homoconjugated and Spiro Push-Pull Systems: Cycloadditions of Naphtho- and Anthradiquinones with Electron-Rich Alkynes Dengiz, Çağatay (2017-07-01) We report the synthesis and characterization of three new classes of push-pull chromophores using [2+2]-cycloaddition reactions of electron-rich alkynes and electron-poor alkenes. Previous investigations have focused on the reactions of cyano-substituted electron acceptors. This study demonstrates that cyano-free electron acceptors, naphtho- and anthradiquinones, can also be used to access extended push-pull systems. The effects of the structural changes on the spectroscopic and electronic properties were i...
1,4-didecapentaene-substituted cyclacenes - AM1 treatment Türker, Burhan Lemi (2002-07-05) Austin model I type semi-empirical calculations are performed to calculate various energies and to get some molecular orbital properties of the 1,4-didecapentaene-substituted cyclacenes having 3-8 benzenoid rings. The systems considered should be stable, endothermic and possibly have some non-linear 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

B. L. Türker and I. Bayer, “Cyclacene tubes having silaannulenic peripheries - AM1 treatment,” JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, pp. 1041–1045, 2000, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62573.