Simple MO calculations of the zero-field splitting parameters of cyclophanes
- 1 April 1977
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 33 (4) , 923-932
- https://doi.org/10.1080/00268977700100841
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.Keywords
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