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Structure of 3-nitropyrazole in solution and in the solid state

✍ Scribed by Concepcion Foces-Foces; Antonio L. Llamas-Saiz; Margarita Menéndez; Nadine Jagerovic; J. Elguero

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
153 KB
Volume
10
Category
Article
ISSN
0894-3230

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✦ Synopsis

The molecular and crystal structure of 3-nitropyrazole was determined by X-ray analysis. The triclinic unit cell contains 12 molecules which form four hydrogen-bonded (N-H•••N) trimers. Each trimer comprises of pseudo-ring in a flattened envelope distorted towards a chair conformation. The crystal packing consists of layers formed by centrosymmetric related trimers joined through C-H•••O interactions. Ab initio calculations were performed on 3(5)-nitro-and 4-nitropyrazole and their corresponding protonated forms up to the MP2/6-31G** level of theory. The origin of the difference in aqueous basicities between both nitropyrazoles is discussed.

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