The bridged even cyclacenes: AM1 treatment

Date

2003-08-01

Author

Türker, Burhan Lemi

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Certain Huckel type even cyclacenes having one (S-R-type) or two (P-R- and C-R-types) -CH2CH2- bridge(s) are considered for AMI (RHF) type semiempirical quantum chemical calculations. In P-R-type structures the bridges connect two benzenoid rings of the corresponding cyclacene in such a way that an embedded para-cyclophane skeleton happens. The C-R-types contain two phane bridges which are crossly oriented. All these structures considered were found to be stable but endothermic in nature. Also, it has been found that bridging is highly effective on the energetics of these systems. In the homologous series Of P-R-type structures, alternately increasing and decreasing values of DeltaH(f) values occur. In the C-R-type structures, the HOMO and LUMO energy levels similarly exhibit local minima and maxima.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62281

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(03)00206-9

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “The bridged even cyclacenes: AM1 treatment,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 87–91, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62281.