Columnar supramolecular architecture of crystals of 2-(4-Iodophenyl)-1,10-phenanthroline derived from values of intermolecular interaction energy

Abstract

Using results of X-ray diffraction study supramolecular architecture of crystals of 2-(4-iodophenyl)-1,10-phenanthroline has been analyzed on the basis of quantum-chemical calculations of intermolecular interactions energy. It is demonstrated that these crystals have three levels of organization. Molecules form stacked dimers with the highest binding energy (first level). These dimers represent basic unit of infinite columns stabilized by stacking interactions between dimers (second level). The energy of intermolecular interactions between neighbouring stacked columns is very close. This does not allow to figure out any layers in the crystal. Therefore crystals of this compound have columnar structure with almost isotropic packing of stacked columns (third level).