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

Abstract

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.