1,4-didecapentaene-substituted cyclacenes - AM1 treatment

Date

2002-07-05

Author

Türker, Burhan Lemi

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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.

Subject Keywords

Cyclacenes, Polyenes, Cryptoannulenic effect, Substituted cyclacenes, Conjugated systems

URI

https://hdl.handle.net/11511/62287

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(02)00110-0

Collections

Department of Chemistry, Article

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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.
AMI study of Hamiltonian and non-Hamiltonian cyclophanes Türker, Burhan Lemi (1999-02-01) AM1 type semiempirical molecular orbital calculations have been performed on [2(n)] and [3(2)] types of cyclophanes. It has been found that within the isomeric set of these [2(n)]-type endothermic structures the most and the least endothermic ones are non-Hamiltonian and Hamiltonian cyclophanes, respectively. Whereas, the smallest or the largest interfrontier energy gap happens depending on non-Hamiltonian or Hamiltonian nature of the compound.
1,3-Dipolar Cycloaddition Reactions of 1-Methyl-3-Oxidopyridinium Betaine with C-70-A Theoretical Study Türker, Burhan Lemi; Gumus, Selcuk (American Scientific Publishers, 2009-04-01) In the present study, the molecular orbital properties of 1,3-dipolar cycloaddition products of 1-methyl-3-oxidopyridinium betaine with C-70 have been investigated theoretically at the level of PM3 (RHF) type semi empirical quantum chemical calculations and then single point DFT calculations were performed for the energies. The betaine acts as a 4 pi-component across its 2,6-positions and certain C=C bonds of C-70 act as 2 pi-component in the 1,3-dipolar cycloadditions considered presently. Various cycloadd...
Cyclacene tubes having silaannulenic peripheries - AM1 treatment Türker, Burhan Lemi; Bayer, I (2000-07-01) 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 stabilizi...

Citation Formats

B. L. Türker, “1,4-didecapentaene-substituted cyclacenes - AM1 treatment,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 19–23, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62287.