From Bonds to Packing: An Energy-Based Crystal Packing Analysis for Molecular Crystals Packing Analysis for Molecular Crystals

  • Juan J. Novoa*
  • Emiliana D'Oria
Conference paper
Part of the NATO Science for Peace and Security Series B: Physics and Biophysics book series (NAPSB)

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.

Keywords

Entropy Anisotropy Benzene Amid Dimethylamino 

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Copyright information

© Springer 2008

Authors and Affiliations

  • Juan J. Novoa*
    • 1
  • Emiliana D'Oria
    • 1
  1. 1.Departament de Quίmica Fίsica, Fac. Quίmica & CERQT, Parc Cientìfic de BarcelonaUniversitat de BarcelonaBarcelonaSpain

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