SUPRAMOLECULAR ARCHITECTURE OF CRYSTALS OF 2–AMINO–1,1,4,5,6,7–HEXAFLUOROINDENE–3–CARBONITRILE AND ITS COMPLEX AND POLYMORPHIC MODIFICATIONS OF THE COMPLEX OF 2–AMINO–1,1,4,5,6,7-HEXAFLUORO–3–TRIFLUOROACETYLINDENE WITH DIOXANE
T. V. Rybalova1,2, Yu.V. Gatilov1,2, V. M. Karpov1
1Vorozhtsov Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk State University, Novosibirsk, Russia
Keywords: polyfluorinated enaminonitriles, enaminoketones, indan, indene, complexes, structure, X-ray diffraction analysis, polymorphic modifications, supramolecular synthon, quantum–chemical calculations
Abstract
The molecular and crystal structure of 2–amino–1,1,4,5,6,7–hexafluoroindene–3–carbonitrile, its complex, and two polymorphic modifications of the complex of 2–amino–1,1,4,5,6,7–hexafluoro–3–trifluoroacetylindene with 1,4–dioxane were determined with X-ray diffraction analysis. The supramolecular architecture of the crystals was analyzed based on the interaction energies of molecular pairs calculated by the DFT (M06–2X/TZV) method using experimental crystal atomic coordinates.
|
