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Benzannelated annulenes -12. : theoretical study of geometries and 1H chemical shifts of benzannelated [14] annulenes

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Vogler,  Helmut
Department of Organic Chemistry, Max Planck Institute for Medical Research, Max Planck Society;

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https://www.sciencedirect.com/science/article/pii/S0040402001913973/pdf?md5=ea95b4e1f76a91f6e2b6e6252f6c630e&pid=1-s2.0-S0040402001913973-main.pdf
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https://doi.org/10.1016/S0040-4020(01)91397-3
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Citation

Vogler, H., & Mitchell, R. H. (1985). Benzannelated annulenes -12.: theoretical study of geometries and 1H chemical shifts of benzannelated [14] annulenes. Tetrahedron, 41(18), 3771-3777. doi:10.1016/S0040-4020(01)91397-3.


Cite as: https://hdl.handle.net/21.11116/0000-0005-7405-3
Abstract
The geometries and the 1H chemical shifts of dihydropyrene and its benzannelated derivatives – have been studied by means of semiempirical quantum chemical procedures. The calculated bond lengths of and proton shifts of – are in good accord with the corresponding experimental values. We show that monobenzannelation in – causes considerable bond length alternation in the [14] perimeter and hence reduced diatropocity. The same is true for the phenanth-fused dibenzannelated compounds and . On the other hand we report evidence that anth-fused dibenzannelated dihydropyrenes , , and

should be characterized by symmetric geometrical structures without significant bond length alternation thus leading to enhanced diatropicity.