Simple MO calculations of the zero-field splitting parameters of cyclophanes

Vogler, H.; Ege, Günter; Staab, Heinz A.

doi:10.1080/00268977700100841

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Simple MO calculations of the zero-field splitting parameters of cyclophanes

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Ege, Günter
Max Planck Institute for Medical Research, Max Planck Society;

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

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https://www.tandfonline.com/doi/abs/10.1080/00268977700100841?needAccess=true#aHR0cHM6Ly93d3cudGFuZGZvbmxpbmUuY29tL2RvaS9wZGYvMTAuMTA4MC8wMDI2ODk3NzcwMDEwMDg0MT9uZWVkQWNjZXNzPXRydWVAQEAw
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Citation

Vogler, H., Ege, G., & Staab, H. A. (1977). Simple MO calculations of the zero-field splitting parameters of cyclophanes. Molecular Physics, 33(4), 923-932. doi:10.1080/00268977700100841.

Cite as: https://hdl.handle.net/21.11116/0000-0002-D571-E

Abstract

Simple MO theory is used to calculate the zero-field splitting parameter D of the lowest triplet state of double and triple-layered cyclophanes. Our approach explains the differences in the D values of diastereomeric intramolecular charge-transfer systems and the differences between phanes with identical aromatic units and those consisting of a donor and an acceptor.