Cyclacenes

Date

2004-10-11

Author

Türker, Burhan Lemi
Gumus, S

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The literature has been surveyed for cyclacenes which are still nonexistent molecules. Theoretical studies on the unperturbed and perturbed cyclacenes are outlined. Various synthetic attempts carried out in order to reach cyclacenes are collected.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62440

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.04.021

Collections

Department of Chemistry, Article

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A theoretical study on the simplest fullerene, C-20 - an AM1 treatment Türker, Burhan Lemi (Elsevier BV, 2003-05-05) Within the constraints of AM1 (UHF) type semiempirical quantum chemical treatment, C-20 and its cationic and anionic forms were considered for their stabilities. The results revealed that C-20 has a greater tendency to act as electron acceptor than a donor. C-20(-) and C-20(-2) were found to be even more stable than C-20.
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 ...
Contemplation on resemblance of molecules Türker, Burhan Lemi (Elsevier BV, 2003-11-28) A novel index has been defined in general sense to give an idea about resemblance of two molecules. For that purpose, property vectors defined on n-dimensional Euclidean linear space have been used. A necessary condition is derived for two molecules to have high resemblance.
A theoretical study on the reaction products of quinoline and dimethyl acetylenedicarboxylate Türker, Burhan Lemi; Yildirir, Y (Elsevier BV, 2004-05-14) In the literature various structures have been proposed for the products of quinoline and dimethyl acetylenedicarboxylate reaction. In the present study, within the framework of AM1 (RHF) formulism, some light was shed on the mechanism of formation of some of these products.
PM3 study on a model for hydrogenases of dinuclear iron-only Türker, Burhan Lemi (Elsevier BV, 2003-11-17) Quantum chemical studies at the level of PM3 (UHF) were performed on neutral as well as + I charged forms of a model which was proposed already in the literature for the core structure of [Fe]-only hydrogenases. The energetics as well as vibrational spectra of the structures were obtained and discussed on theoretical grounds.

Citation Formats

B. L. Türker and S. Gumus, “Cyclacenes,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 1–33, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62440.