Theoretical study of geometries and 1H-chemical shifts of cycloarenes

Vogler, Helmut

doi:10.1016/0166-1280(85)80095-6

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Theoretical study of geometries and 1H-chemical shifts of cycloarenes

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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/0166128085800956/pdf?md5=3b4da3f1b4e3406ec00109140ee04776&pid=1-s2.0-0166128085800956-main.pdf
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https://doi.org/10.1016/0166-1280(85)80095-6
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JMolStruct(Theochem)_122_1985_333.pdf
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Citation

Vogler, H. (1985). Theoretical study of geometries and 1H-chemical shifts of cycloarenes. Journal of Molecular Structure (Theochem), 122(3-4), 333-341. doi:10.1016/0166-1280(85)80095-6.

Cite as: http://hdl.handle.net/21.11116/0000-0005-7495-0

Abstract

The geometries of the cycloarenes 1–6 with 9–12 annelated benzene rings are determined by means of a π-SCF force-field approach. 1H-chemical shifts are calculated by taking into account ring current and local anisotropic contributions. The importance of annulenoid resonance structures is discussed.