MOLECULAR PAIR INTERACTION ENERGY. II. ANALYSIS OF THE SUPRAMOLECULAR CRYSTAL ARCHITECTURE OF THE COMPLEXES OF POLYFLUORO- AROMATIC ENAMINOIMINE AND ENAMINOKETONES WITH DIOXANE AND PYRIDINE
T. V. Rybalova, Y. V. Gatilov
Keywords: crystal packing, quantum chemical calculations, N-H…O and N-H…N hydrogen bonds, ПЂ…ПЂ, F…ПЂ, O…ПЂ, N…ПЂ, F…H, and F…F intermolecular interactions, polyfluoro aromatic compounds
Pages: 155-161
Abstract
Molecular pair (MP) interaction energies, DFT calculated (PBE/3z) based on the experimental crystal atomic coordinates, are used to analyze the crystal packing of enaminoimine and related enaminoketones complexes with dioxane and pyridine. The sign of the interaction energy of enaminoimine molecules in the chain (complex 4) and in the supermolecule (complex 5) indicates that they are held in the observed position by the intermolecular interaction with solvent. The enaminoketone molecules in complexes 6 and 7 are, on the contrary, linked by N-H…O hydrogen bonds into dimers, which interacting with solvent molecules form chains (complex 6) and supermolecules (complex 7). In addition to the visual geometrical approach of PLATON and MERCURY programs, the MP interaction energies allow a more complete and structural description of the crystal architecture, a more reliable determination of supramolecular motifs and their hierarchy.
|
