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Título: | An example of polynomial expansion: The reaction of 3(5)-methyl-1H-pyrazole with chloroform and characterization of the four isomers |
Autor: | Silva, V. L. M.; Silva, A. M. S.; Claramunt, Rosa M.; Sanz, Dionisia CSIC; Infantes, L. CSIC ORCID; Martínez-López, Ángela; Reviriego, Felipe CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | Palabras clave: | Pyrazoles GIAO calculations Theoretical calculations X-ray crystallography NMR spectroscopy Phase transfer catalysis Pyrazolylmethanes |
Fecha de publicación: | 2019 | Editor: | Molecular Diversity Preservation International | Citación: | Molecules 24 (2019) | Resumen: | The reaction in phase-transfer catalyzed conditions of 3(5)-methyl-1H-pyrazole with chloroform affords four isomers 333, 335, 355 and 555 in proportions corresponding to the polynomial expansion (a + b), with a = 0.6 and b = 0.4, a and b being 3-methyl and 5-methyl proportions. The up (u) and down (d) conformation of the pyrazolyl rings with regard to the Csp–H atom was established by X-ray crystallography and by H-, C- and N-NMR in solution combined with gauge-including atomic orbitals (GIAO)/B3LYP/6-311++G(d,p) calculations. A comparison with other X-ray structures of tris-pyrazolylmethanes was carried out. | Versión del editor: | http://dx.doi.org/10.3390/molecules24030568 | URI: | http://hdl.handle.net/10261/176398 | DOI: | 10.3390/molecules24030568 | Identificadores: | doi: 10.3390/molecules24030568 issn: 1420-3049 e-issn: 1420-3049 |
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