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Title: A structural study of new tetrakis(1H-pyrazol-1-yl)methanes
Author: Silva, Vera L.M.
Silva, Artur M.S.
Claramunt, Rosa M.
López, Concepción
Sanz, Dionisia
Infantes, Lourdes
López, Ángela Martínez
Reviriego, Felipe
Alkorta, Ibon
Elguero, José
Keywords: Tetrakis(1H-pyrazol-1-yl)methanes
X-ray structures
Issue Date: 29-Nov-2019
Publisher: Elsevier
Abstract: Tetrakis(1H-pyrazol-1-yl)methanes are very rare compounds of which only two are known: the unsubstituted 1 obtained classically by Hückel in 1937 from carbon tetrachloride and prepared again several times and the 3,5-dimethyl substituted 2 obtained serendipitously by Pombeiro in 2009. We have now extended this group to include four new derivatives 8, 9, 11 and 12 bearing methyl groups. The X-ray crystal structure of the four compounds has been determined. They have been studied by NMR both in solution (1H, 13C, 15N) and in the solid state (13C and 15N). DFT calculations of the six compounds (geometries, energies and absolute shieldings) have been used to discuss the experimental observations.
Peer review: yes
DOI: 10.1016/j.tet.2019.130690
ISSN: 0040-4020
Appears in Collections:DQ - Artigos
QOPNA - Artigos

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