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Fluorinated cyclacenes - AM1 treatment
Date
2002-07-05
Author
Türker, Burhan Lemi
Metadata
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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