Noncovalent interactions in binary halides and oxides with a molecular crystal structure

A new method of crystal chemical analysis of intermolecular interactions using characteristics of molecular Voronoi-Dirichlet polyhedra (VDPs) in compound structure is considered in relation to the binary halides and oxides AnXm (X = F, Cl, Br, I, or O) with molecular crystal structures. The crystal structural data were used to determine the area (Sm) of VDP faces corresponding to all interatomic contacts of one molecule in the crystal structure and the total volume of pyramids (Vm) with such faces as the base and the nuclei of atoms involved in the interatomic contacts at the vertex. The sublimation enthalpies of binary halides and oxides and the boiling points of the oxides were found to depend linearly on the Sm and Vm values, which can be used as descriptors for the three-dimensional molecular structure.