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Journal Article

Cycloarenes, a new class of aromatic compounds, II. molecular structure and spectroscopic properties of kekulene

MPS-Authors
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Staab,  Heinz A.
Department of Organic Chemistry, Max Planck Institute for Medical Research, Max Planck Society;

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Diederich,  Francois Nico
Max Planck Institute for Medical Research, Max Planck Society;

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Krieger,  Claus
Department of Organic Chemistry, Max Planck Institute for Medical Research, Max Planck Society;

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Schweitzer,  Dieter
Department of Molecular Physics, Max Planck Institute for Medical Research, Max Planck Society;

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https://onlinelibrary.wiley.com/doi/epdf/10.1002/cber.19831161022
(Any fulltext)

https://doi.org/10.1002/cber.19831161022
(Any fulltext)

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Citation

Staab, H. A., Diederich, F. N., Krieger, C., & Schweitzer, D. (1983). Cycloarenes, a new class of aromatic compounds, II. molecular structure and spectroscopic properties of kekulene. Chemische Berichte, 116(10), 3504-3512. doi:10.1002/cber.19831161022.


Cite as: https://hdl.handle.net/21.11116/0000-0003-48E4-B
Abstract
The molecular structure of kekulene (1) was determined by X‐ray structure analysis. From the bond lengths of 1 a remarkable localisation of aromatic sextets and double bonds is concluded (cf. formula 1b). – The problem of annulenoid versus benzenoid diatropicity in 1 is discussed on the basis of 1H NMR absorptions. These data, in agreement with recent theoretical calculations, support a predominant ring‐current induction in the benzenoid subunits of 1 and rule out a significant contribution of annulenoid structures like 1a. – Absorption and emission spectra of 1 are discussed as are the zero‐field splitting parameters of the excited triplet state of 1.