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Issue 12, 2008
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A theoretical and experimental NMR study of the tautomerism of two phenylene-bis-C-substituted pyrazoles

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Abstract

Two bis-pyrazolylbenzenes, one meta- and the other para-substituted, have been studied by multinuclear magnetic resonance both in solution and in the solid state, including 13C CP-MAS NMR variable temperature experiments. The tautomerism in DMSO-d6 solution has been studied and the most stable tautomers (the 3,3 and the 3,5) identified. In the solid state the meta derivative exists as the 3,3-tautomer while the tautomer of the para derivative is the 3,5 one. This latter tautomer exists in a dynamic equilibrium with the 5,3 one, representing a new and original example of proton transfer in the solid state (SSPT).

Graphical abstract: A theoretical and experimental NMR study of the tautomerism of two phenylene-bis-C-substituted pyrazoles

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Publication details

The article was received on 05 Mar 2008, accepted on 18 Jun 2008 and first published on 03 Sep 2008


Article type: Paper
DOI: 10.1039/B803855D
Citation: New J. Chem., 2008,32, 2225-2232
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    A theoretical and experimental NMR study of the tautomerism of two phenylene-bis-C-substituted pyrazoles

    D. Sanz, R. M. Claramunt, I. Alkorta, J. Elguero, W. R. Thiel and T. Rüffer, New J. Chem., 2008, 32, 2225
    DOI: 10.1039/B803855D

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