Study of the interaction of imidazolidine-2-thione with molecular iodine

The crystal and molecular structure of the reaction product of imidazolidine-2-thione and molecular iodine of the composition (C3H6N2S)2•3I2 was established by X-ray diffraction. The crystal structure is composed of strongly connected five-component associates consisting of three I2 molecules and two heterocyclic molecules. Quantum chemical calculations followed by the topological analysis of the electron density function provided an estimate of the strongest intermolecular interactions in the crystal structure of the molecular adduct.