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Title

An example of polynomial expansion: The reaction of 3(5)-methyl-1H-pyrazole with chloroform and characterization of the four isomers

AuthorsSilva, V. L. M.; Silva, A. M. S.; Claramunt, Rosa M.; Sanz, Dionisia; Infantes, Lourdes; Martínez-López, Ángela; Reviriego, Felipe ; Alkorta, Ibon ; Elguero, José
KeywordsPyrazoles
GIAO calculations
Theoretical calculations
X-ray crystallography
NMR spectroscopy
Phase transfer catalysis
Pyrazolylmethanes
Issue Date2019
PublisherMolecular Diversity Preservation International
CitationMolecules 24 (2019)
AbstractThe 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.
Publisher version (URL)http://dx.doi.org/10.3390/molecules24030568
URIhttp://hdl.handle.net/10261/176398
Identifiersdoi: 10.3390/molecules24030568
issn: 1420-3049
e-issn: 1420-3049
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