ИСТИНА

The identification of differences and similarities in noncovalent interactions of molecules in closely related solids (polymorphs, solvates, homologues, isostructural series, and others) allows revealing the role of molecular functional groups and crystal field effect for crystal engineering. The molecular Voronoi surfaces give qualitative, quantitative and visual representation of all types of intra- and intermolecular noncovalent interactions in crystals of inorganic, organic and macromolecular compounds (Fig. 1) from unified positions. Using this approach we analyzed conformation polymorphs of photochromic N-salicylideneanilines, and (2’,4’-dinitrobenzyl)pyridine derivatives. Interplay of hydrogen and halogen bonds was studied for polymorphs of alkylboron-capped iron(II) and cobalt(II) hexachloroclathrochelates, and for a series of polybromide salts. The effect of crystalline environment on molecular conformations of a flexible imatinib molecule, tryptophanate-anion and on a photoinitiated solid-state reaction of eicosaborate isomerization were studied. Noncovalent interactions of imatinib, abirateron and bicalutamide in their polymorphs, solvates, salts and ligand-receptor complexes were compared. The molecular Voronoi surfaces were proved to be suitable for understanding of the interplay between intermolecular strong and weak interactions, effect of a particular contact on molecular geometry and material properties, and were found to be applicable to a large number of objects.