Fluorinated cyclacenes - AM1 treatment

Date

2002-07-05

Author

Türker, Burhan Lemi

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The peripherally fluorinated Huckel type cyclacenes having 3-7 benzenoid rings (R) were considered for AM1 (restricted Hartree-Fock) type semiempirical quantum chemical treatment. The cyclacenes having one or two of the peripheries completely fluorinated constitute type-I and type-H structures, respectively. All of them were found to be stable. Type-I systems are endogenic but type-II structures, R:5 onwards are exogenic. The cryptoannulenic effect was found to be operative partly on the heats of formations of type-I systems. Whereas in both systems, the HOMO, LUMO and the frontier molecular orbital energy gaps are strongly influenced by the cryptoannulenic effect.

Subject Keywords

Fluorinated cyclacenes, Cyclacenes, Fluorocyclacenes, Cryptoannulenic effect, AM1 calculations

URI

https://hdl.handle.net/11511/62269

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(02)00094-5

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “Fluorinated cyclacenes - AM1 treatment,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 57–61, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62269.