MOLECULAR PAIR INTERACTION ENERGY. I. ANALYSIS OF SUPRAMOLECULAR ARCHITECTURE IN THE CRYSTALS OF POLYFLUORINATED ENAMINOIMINES AND ENAMINOKETONES OF INDAN SERIES
T. V. Rybalova, Y. V. Gatilov
Keywords: crystal packing, quantum chemical calculations, N-H…O and N-H…N hydrogen bonds, π…π, F…π, O…π, N…π, F…Н, and F…F intermolecular interactions, polyfluoroaromatic compounds
Pages: 148-154
Abstract
Calculated by DFT (PBE/3z) based on the experimental crystal atom coordinates, the molecular pair (MP) interaction energies are used to analyze the crystal packing for compounds 1-6. Supplementing the visual geometric approach used in the PLATON and MERCURY programs, the MP interaction energies make it possible to describe the crystal architecture more completely and structurally, to identify supramolecular motifs more reliably, and to determine their hierarchy.
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