Structural and Molecular Orbital Studies of Si-Phenyl Silaanthracenes

Date

2010-01-01

Author

Türker, Burhan Lemi
Gumus, Selcuk

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The Si-phenyl derivatives of 1-, 2-, 9-silaanthracenes have been subjected to theoretical analysis with density functional theory (B3LYP/6-31G(d)) to obtain their molecular orbital properties. 2- silaanthracene has been found to be thermodynamically the most stable derivative among the trio. Moreover, the effects of the position of the Si substitution and phenyl attachment on the aromaticity of the parent anthracene have been investigated by NICS calculations at ring centers. The structures have been found to be less aromatic with respect to their unsubstituted counterparts.

Subject Keywords

Organic Chemistry, Materials Chemistry, Polymers and Plastics

URI

https://hdl.handle.net/11511/51179

Journal

POLYCYCLIC AROMATIC COMPOUNDS

DOI

https://doi.org/10.1080/10406631003712412

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker and S. Gumus, “Structural and Molecular Orbital Studies of Si-Phenyl Silaanthracenes,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 61–74, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51179.