A structural study of new tetrakis(1H-pyrazol-1-yl)methanes |
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| Authors: | Vera LM Silva Artur MS Silva Rosa M Claramunt Concepción López Dionisia Sanz Lourdes Infantes Ángela Martínez López Felipe Reviriego Ibon Alkorta José Elguero |
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| Institution: | 1. Chemistry Department and QOPNA, University of Aveiro, 3810-193 Aveiro, Portugal;2. Departamento de Química Orgánica y Bio-Orgánica, Facultad de Ciencias, UNED, Paseo Senda del Rey, 9, E-28040 Madrid, Spain;3. Departamento de Cristalografía y Biología Estructural, Instituto de Química-Física Rocasolano, CSIC, Serrano, 119, E-28006 Madrid, Spain;4. Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain;5. Instituto de Ciencia y Tecnología de Polímeros, Juan de la Cierva, 3, E-28006 Madrid, Spain |
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| 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. |
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| Keywords: | Corresponding author X-ray structures NMR SSNMR DFT GIAO |
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