SEVERAL ASPECTS OF INTERMOLECULAR INTERACTIONS BETWEEN THE CARBONYL AND IMINE GROUPS IN THE CRYSTALS OF COMPOUNDS CONTAINING SIX-MEMBERED HETEROCYCLES
N. I. Golovina, G. N. Nechiporenko, I. N. Zyuzin, D. B. Lempert, G. G. Nemtsev, G. V. Shilov, A. N. Utenyshev, K. V. Bozhenko
Keywords: X-ray analysis, intermolecular interactions, quantum-chemical calculations, 1, 3, 5-trihydro- xyisocyanuric acid dihydrate, 4-aminouracil, 4-aminouracil monohydrate
Pages: 942-949
Abstract
Three modifier compounds that stabilize the phase state of ammonium nitrate over a wide range of temperatures, 1,3,5-trihydroxyisocyanuric acid dihydrate (1), 4-aminouracil (2), and 4-aminouracil monohydrate (3) were studied by X-ray diffraction. Strong donor-acceptor intermolecular interactions were found for structures 2 and 3. The electronic parameters of the molecules were calculated by quantum-chemical methods, and it was found that additional intermolecular interactions were possible.
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