CRYSTAL AND ELECTRONIC STRUCTURE OF HETEROMOLECULAR COMPLEXES OF 3,6-BIS(3,5-DYMETHYLPYRAZOLE-1-YL)-1,2,4,5-TETRAZINE WITH AZOLES
P. A. Slepukhin1, E. S. Salmina1, V. A. Potemkin2, M. A. Grishina2
1I. Ya. Postovskii Institute of Organic Synthesis, Ural Division, Russian Academy of Sciences, Yekaterinburg, Russia
2Pharmacy Department, Chelyabinsk State Medical Academy, Chelyabinsk, Russia
Keywords: X-ray crystallography, molecular crystals, hydrogen bond, 3,6-bis(3,5-dimethylpyrazole-1-yl)-1,2,4,5-tetrazine, quantum topological analysis
Abstract
X-ray crystallography is used to investigate heteromolecular crystals of 3,6-bis(3,5-dimethylpyrazole-1-yl)-1,2,4,5-tetrazine with NH-donating azole derivatives. The effect is studied of the structure of azole on molecular packing in the crystal and the characteristics of covalent bonds in the molecule of 3,6-disubstituted tetrazine. The distribution of electron density critical points inside crystal cells is analyzed to identify and quantitatively describe the intermolecular interactions underlying the formation of lateral and stacking motifs.
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