Substituent effects on 15 N and 13 C NMR chemical shifts of 3‐phenylisoxazoles: a theoretical and spectroscopic study

The synthesis and assignment of 15 N and 13 C NMR signals of the isoxazole ring in a series of para ‐substituted 3‐phenyl derivatives are reported. DFT calculations of 15 N and 13 C chemical shifts are presented and compared to observed values. Substituent effects are interpreted in terms of the Ham...

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Bibliographic Details
Published in:Magnetic resonance in chemistry 2006-09, Vol.44 (9), p.851-855
Main Authors: Schofield, Mark H., Sorel, Marie‐Adele, Manalansan, Ryan J., Richardson, David P., Markgraf, J. Hodge
Format: Article
Language:English
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Summary:The synthesis and assignment of 15 N and 13 C NMR signals of the isoxazole ring in a series of para ‐substituted 3‐phenyl derivatives are reported. DFT calculations of 15 N and 13 C chemical shifts are presented and compared to observed values. Substituent effects are interpreted in terms of the Hammett correlation and calculated bond orders. Copyright © 2006 John Wiley & Sons, Ltd.
ISSN:0749-1581
1097-458X
DOI:10.1002/mrc.1860