From bonds to packing: An energy-based crystal packing analysis for molecular crystals packing analysis for molecular crystals

Abstract

The analysis of the crystal structure based only on distance considerations (short-contact analysis) presents some problems, as not always the shortest contacts are the most attractive. Here, it is shown how a full understanding of the crystal packing of molecular crystals can only be obtained using energetic considerations (intermolecular bonds and intermolecular repulsions). The properties of these interactions are analyzed in theoretical qualitative expressions, obtained from accurate theoretical studies. The forms in which this information can used for the study of molecular crystals are described in detail, justifying the convenience of using intermolecular bonds. The properties of all relevant intermolecular bonds are presented in simple terms. © 2008 Springer Netherlands.