Monosilapseudocyclacenes - ab initio treatment

Date

2003-05-05

Author

Türker, Burhan Lemi

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Monosilapseudocyclacenes of F and P types were subjected to ab initio calculations at the level of 6-31G. The results indicate that F-type structure is comparatively more stable than P-type. F-type is also characterised with lower HOMO and higher LUMO energies than the P-type, thus the interfrontier molecular orbital energy gap is larger for F-type.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62306

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(03)00016-2

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “Monosilapseudocyclacenes - ab initio treatment,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 173–176, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62306.