Title of article - Metallacycles Capabilities in Host-Guest Chemistry.
Abstract
The complexation of metal cations into a host-guest situation is particularly well exemplified by [2.2.2]paracyclophane and Ag(I), which leads to a strong cation-π interaction with a specific face of the host molecule. Through this study we sought a deeper understanding of the effects the metal center has on the NMR spectroscopic properties of the prototypical organic host, generating theoretical reasons for the observed experimental results with an aim to determine the role of the cation-π interaction in a host-guest scenario. From an analysis of certain components of the induced magnetic field and the (13)C NMR shielding tensor under its own principal axis system (PAS), the local and overall magnetic behavior can be clearly described. Interestingly, the magnetic response of such a complex exhibits a large axis-dependent behavior, which leads to an overall shielding effect for the coordinating carbon atoms and a deshielding effect for the respective uncoordinated counterparts, evidence that complements previous experimental results. This proposed approach can be useful to gain further insight into the local and overall variation of NMR shifts for host-guest pairs involving both inorganic and organic hosts.
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Institut des Sciences Chimiques de Rennes UMR 6226, Université de Rennes 1 Campus de Beaulieu, 35042, Rennes, France.
Details of Journal for Metallacycles Capabilities in Host-Guest Chemistry.
Journal Title - ChemistryOpen
ISSN - 2191-1363
Volume - 4
Issue - 5
Publish date - 2015-Oct
Language - eng
Country - Germany
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