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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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: https://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.