CRYSTAL STRUCTURE OF BIS-ISONICOTINOYL HYDRAZONE OF 2,5-DIFORMYLPYRROLE
L. D. Popov1, S. I. Levchenkov2, I. N. Shcherbakov1, M. A. Kiskin3, N. E. Borisova4, A. A. Tsaturyan1, V. A. Kogan1
1Southern Federal University, Rostov-on-Don
physchem@yandex.ru
2Southern Scientific Center, Russian Academy of Sciences, Rostov-on-Don
3N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Moscow
4Moscow State University, Moscow
Keywords: hydrazones, single crystal X-ray diffraction study, hydrogen bond, density functional theory
Abstract
bis-Isonicotinoyl hydrazone of 2,5-diformylpyrrole existing in the crystal in the form of a tetrahydrate of the hydrazone tautomeric form is synthesized and its structure is described. In the crystal, an infinite three-dimensional network of hydrogen bonds is formed by hydrazone molecules. The neighboring hydrazone molecules are bonded by intermolecular π stacking interactions. A quantum chemical calculation of the geometry and total energy of possible tautomers in vacuum and an aqueous solution is performed.
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