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Nonbonded interactions in crystals of halogens and interhalogen compounds

  • Theoretical Inorganic Chemistry
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Abstract

We consider a new method of crystal-chemical analysis of intermolecular interactions that employs parameters of atomic Voronoi-Dirichlet polyhedra (VDPs) in the structure as applied to halogens and interhalogen compounds (IHCs). Crystal structure data are used to determine S m, the surface areas of the VDP faces corresponding to all intermolecular contacts of one molecule in the crystal structure, and V m, the overall volume of the pyramids whose bases are such faces and the nuclei of atoms involved in intermolecular contacts are in the corners. The enthalpies of sublimation of halogens and the boiling temperatures of halogens and IHCs are linear functions of S m and V m, which can be used as scalar descriptors of the 3D structure of molecules.

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Authors and Affiliations

  1. Samara State University, Samara State University, ul. Akademika Pavlova 1, Samara, 443011, Russia

    V. V. Serezhkin, M. A. Prokaeva, D. V. Pushkin & L. B. Serezhkina

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  1. V. V. Serezhkin
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  2. M. A. Prokaeva
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  3. D. V. Pushkin
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  4. L. B. Serezhkina
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Correspondence to V. V. Serezhkin.

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Original Russian Text © V.V. Serezhkin, M.A. Prokaeva, D.V. Pushkin, L.B. Serezhkina, 2009, published in Zhurnal Neorganicheskoi Khimii, 2009, Vol. 54, No. 8, pp. 1318–1328.

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Serezhkin, V.V., Prokaeva, M.A., Pushkin, D.V. et al. Nonbonded interactions in crystals of halogens and interhalogen compounds. Russ. J. Inorg. Chem. 54, 1251–1260 (2009). https://doi.org/10.1134/S0036023609080130

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  • DOI: https://doi.org/10.1134/S0036023609080130

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