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Coordination Numbers and Critical Topology of Centrosymmetric Hydrocarbons

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Abstract

Various types of coordination numbers in molecular crystals are discussed. The relationship between parameter R of the Delone system, coordination number (CN), topological type, and the intermolecular interaction energy is studied on the example of crystal structures of centrosymmetric hydrocarbons. The first coordination sphere of a molecule takes 86.2±1.6% of the lattice energy; the interactions providing molecular arrangement take at least 50% of the lattice energy for CN ≥ 6. The nets characterizing the framework of intermolecular interactions in this series of structures tend to the lowest cyclomatic number of the quotient graph.

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Authors and Affiliations

  1. Lomonosov Moscow State University, Moscow, Russia

    A. M. Banaru & D. M. Gridin

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  1. A. M. Banaru
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  2. D. M. Gridin
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Correspondence to A. M. Banaru.

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The authors declare that they have no conflict of interests.

Russian Text © The Author(s), 2019, published in Zhurnal Strukturnoi Khimii, 2019, Vol. 60, No. 12, pp. 1968-1979.

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Banaru, A.M., Gridin, D.M. Coordination Numbers and Critical Topology of Centrosymmetric Hydrocarbons. J Struct Chem 60, 1885–1895 (2019). https://doi.org/10.1134/S0022476619120047

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