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The structure of pyrazoles in the solid state: A combined CPMAS, NMR, and crystallographic study

AuthorsClaramunt, Rosa M.; Cornago, Pilar; Torres, V.; Pinilla, Elena; Torres, M. R.; Samat, A.; Lokshin, V.; Valés, M.; Elguero, José
Issue Date2006
PublisherAmerican Chemical Society
CitationJournal of Organic Chemistry 71: 6881- 6891 (2006)
AbstractThe structures of six N-unsubstituted pyrazoles, three already known and three newly synthesized, have been studied by a combination of X-ray crystallography, multinuclear NMR (solution and solid state), and density functional theory (DFT) calculations. In those cases where crystal structure and CPMAS NMR were available, the agreement was almost perfect, allowing a prediction of the tautomer (with certitude) and the tetrameric structure (with high probability) in the case of 5-isopropyl-3-phenyl-1H-pyrazole without knowing the X-ray structure. In the case of the 5-(2-benzylphenyl)-3- trifluoromethyl-1H-pyrazole above represented, the DFT calculations at the B3LYP/6-31G** level justify the great stability of this tautomer by the presence of an intramolecular N-H⋯π interaction, present in solution. © 2006 American Chemical Society.
Publisher version (URL)http://dx.doi.org/10.1021/jo0609935
Identifiersdoi: 10.1021/jo0609935
issn: 0022-3263
e-issn: 1520-6904
Appears in Collections:(IQM) Comunicaciones congresos
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