Tris(pyrazol-1-yl)-s-triazine (TPT): X-ray crystallographic,computational, and gas-phase electron diffraction studies |
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Authors: | Aurea Echevarría José Elguero Antonio L. Llamas-Saiz Concepción Foces-Foces György Schultz István Hargittai |
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Affiliation: | (1) Institute de Química-Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain;(2) Departamento de Cristalografía, Institute de Química-Física, Rocasolano, CSIC, Serrano, 119, E-28006 Madrid, Spain;(3) Structural Research Group of the Hungarian Academy of Sciences, Eötvös University, Pf. 117, H-1431 Budapest, Hungary;(4) Institute of General and Analytical Chemistry, Budapest Technical University, H-1521 Budapest, Hungary |
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Abstract: | The conformation of the TPT molecule has been analyzed using experimental and computational techniques. The solid-state molecular structure shows similar conformational features to those in the 2-pyrimidine and phenyl derivatives although a different pattern of bond angles in the triazine ring was observed. The AM1 calculations predicted two conformations of comparable stability (E=1.8 kcal/mol) differing in the orientation of one pyrazole ring. While the minimum energy conformation corresponds to a model displayingC3h symmetry (1=2=3=0°), the other minimum (1=2=0°,3=180°) is close to that observed in the solid state. The electron diffraction results are consistent with a planar or nearly planar conformation in agreement with the preceding studies.On leave from the Depto. Química. Universidade Federal Rural do Rio de Janeiro. Itaguai (RJ) 23851 Brazil. |
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Keywords: | tris(pyrazol-1-yl)-s-triazine crystal structure electron diffraction AM1 semiempirical calculation |
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