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Introduction to Packing Patterns and Packing Energetics of Crystalline Self-Assembled Structures

Predicting Crystal Structures using Kitaigorodskii’s Aufbau Principle

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Crystal Engineering: From Molecules and Crystals to Materials

Part of the book series: NATO Science Series ((ASIC,volume 538))

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Abstract

To understand how molecules assemble themselves in crystalline forms requires knowledge of space group symmetry. The complexity of the symmetry relationships between molecules, although well understood by crystallographers, makes it very difficult for others to understand the chemical significance of the close packing interactions present in the solid state. With the use of Kitaigorodskii’s Aufbau Principle (KAP) and a few simple ideas concerning symmetry and the energetics of packing, complex crystal structures can be analyzed in terms of the substructures that make them up. KAP analysis along with some simple molecular simulation methods can be used to predict crystal structures of arbitrary shaped molecules in specific space groups, even those that have numerous internal rotational degrees of freedom.

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“The following is the most useful way for dealing with packing in molecular crystals. We must first of all deduce all possible methods of constructing chains of molecules (formations extending in one dimension) and then demonstrate what layers are possible (formations extending in two dimensions), followed finally by considering layer stacking in the crystal (a formation extending in three dimensions) ”A. L Kitaigorodskii

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Author information

Authors and Affiliations

  1. Center for Photoinduced Charge Transfer Department of Chemistry, University of Rochester Rochester, NY, 14627, USA

    Jerry Persltein

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  1. Jerry Persltein
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Editors and Affiliations

  1. Dipartimento di Chimica, Università di Bologna, Bologna, Italy

    Dario Braga

  2. Dipartimento di Chimica, Università di Sassari, Sassari, Italy

    Fabrizia Grepioni

  3. School of Chemistry, University of Bristol, Bristol, UK

    A. Guy Orpen

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© 1999 Springer Science+Business Media Dordrecht

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Persltein, J. (1999). Introduction to Packing Patterns and Packing Energetics of Crystalline Self-Assembled Structures. In: Braga, D., Grepioni, F., Orpen, A.G. (eds) Crystal Engineering: From Molecules and Crystals to Materials. NATO Science Series, vol 538. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-4505-3_2

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  • DOI: https://doi.org/10.1007/978-94-011-4505-3_2

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-0-7923-5899-2

  • Online ISBN: 978-94-011-4505-3

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