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Licensed Unlicensed Requires Authentication Published by De Gruyter (O) June 3, 2013

The Structure and Dynamic Properties of 1H-Pyrazole-4-Carboxylic Acids in the Solid State

  • Lourdes Infantes , M. Ángeles García , Concepción López , Rosa M. Claramunt and José Elguero
From the journal Zeitschrift für Physikalische Chemie
https://doi.org/10.1524/zpch.2013.0377

Abstract

The structure of three simple pyrazole-4-carboxylic acids unsubstituted in position 1 (NH derivatives) 1H-pyrazole-4-carboxylic acid (1), 3(5)-methyl-1H-pyrazole-4-carboxylic acid (2) and 3,5-dimethyl-1H-pyrazole-4-carboxylic acid (3) are discussed based on crystallographic results (two new structures) and solid-state NMR (CPMAS). Compounds 1 and 3 present polymorphism and one of the polymorphs of each compound shows solid-state proton transfer (SSPT). Compound 2 presents tautomerism that has been studied by NMR, both in the solid-state and in solution at low temperature.

Keywords: Hydrogen Bonds; Multinuclear NMR; Solid-State Proton Transfer; Tautomerism
* Correspondence address: CSIC, Instituto de Quimica-Fisica 'Rocasolano', Serrano 119, Dep. de Cristalografía y Biología Estructural, 28006 Madrid, Spanien,
Published Online: 2013-6-3
Published in Print: 2013-6-1

© by Oldenbourg Wissenschaftsverlag, München, Germany

From the journal
Zeitschrift für Physikalische Chemie
Zeitschrift für Physikalische Chemie
Volume 227 Issue 6-7
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