AM1 treatment of some poly(p-phenylene) oligomers having p-cyclophane units

Date

2002-07-26

Author

Türker, Burhan Lemi

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AM1 type semiempirical quantum chemical calculations were carried out on model poly(p-phenylene), PPP, structures having nine phenylene units and an additional p-cyclophane moiety. The calculations were also extended to their monovalent radical cations. The position-dependent effect of cyclophane system (through bond and/or space) was investigated for each set of systems.

Subject Keywords

Poly(p-phenylene), Cyclophane, AM1 calculations, Interfrontier energy gap

URI

https://hdl.handle.net/11511/62346

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(02)00149-5

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “AM1 treatment of some poly(p-phenylene) oligomers having p-cyclophane units,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 121–126, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62346.