AM1 treatment of monosilacyclacenes

Date

1997-01-01

Author

Türker, Burhan Lemi

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Semi-empirical molecular orbital calculations at the level of AM1 type have been performed on Huckel type monosilacyclacenes having arenoid rings (R) of 2-7. Silicon atom at the peri and fusion points of arenoid rings were separately considered for each case of R.

Subject Keywords

Organic Chemistry, Materials Chemistry, Polymers and Plastics

URI

https://hdl.handle.net/11511/62288

Journal

POLYCYCLIC AROMATIC COMPOUNDS

DOI

https://doi.org/10.1080/10406639708233832

Collections

Department of Chemistry, Article

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AM1 treatment of cyclophanes with vinylic bridges Türker, Burhan Lemi (Informa UK Limited, 1999-01-01) Semi-empirical molecular orbital treatment at the level of AM1 type has been performed on the cyclophanes having vinylic bridges. The Hamiltonicity of the cyclophanes is introduced. It has been found that within the isomeric set of these endothermic compounds, the least and the most endothermic ones are Hamiltonian and nonHamiltonian, respectively.
AM1 treatment of silacyclacenes Türker, Burhan Lemi (Informa UK Limited, 1997-01-01) Semi-empirical molecular orbital treatment at the level of AM1 type has been performed on Huckel type silacyclacenes having arenoid rings (R) of 2-9. The first and second type cryptoannulenic effects are defined.
AM1, MNDO and MINDO/3 treatments of Huckel type cyclacenes Tuerker, Lemi; Guemues, Selcuk (Informa UK Limited, 2006-01-01) Huckel type cyclacenes having R = 3-10 have been subjected to quantum chemical analyses at the level of AM1, MNDO and MINDO/3 (UHF and RHF) type semi-empirical treatments. The structures have been found to be stable but endothermic in nature. No cryptoannulenic effect has been observed when AM1 (UHF) and MNDO (UHF) treatments are used. Whereas MINDO/3 (UHF) and all the RHF type calculations indicated certain degree of cryptoannulenic effect R = 4 through 8 for the heat of formation values. Frontier molecula...
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.

Citation Formats

B. L. Türker, “AM1 treatment of monosilacyclacenes,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 139–143, 1997, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62288.