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The structure and dynamic properties of 1H-pyrazole-4-carboxylic acids in the solid state

AuthorsInfantes, L. ; García, Garcia, M. A.; López, C.; Claramunt, Rosa M.; Elguero, José
Issue Date2013
PublisherOldenbourg Wissenschaftsverlag
CitationZeitschrift für Physikalische Chemie 227: 841- 856 (2013)
AbstractThe 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. © by Oldenbourg Wissenschaftsverlag, München.
Identifiersdoi: 10.1524/zpch.2013.0377
issn: 0942-9352
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