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Revisiting the energy treatment of the density of molecular crystals: an interrelation between intermolecular interaction energies and changes of molecular volume

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Abstract

An interrelation between the density and lattice energy of molecular crystals is analyzed based on the results of quantum chemical calculations of model supramolecular associates. Using the Interacting Quantum Atoms approach and calculations of molecular volume changes upon the onset of intermolecular interactions, it was found that the deformation energy (a contribution to the lattice energy) depends on the “densification” of a molecule. The significance of these dependences under variation of the electron density isosurface used for molecular volume calculations is studied. An important role is demonstrated of the choice of the isosurface for consistent description of intermolecular interactions using the geometric approach based on the volume and density and the energy treatment based on the lattice energy.

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Authors and Affiliations

  1. A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, 28 ul. Vavilova, 119991, Moscow, Russian Federation

    A. A. Anisimov & I. V. Ananyev

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  1. A. A. Anisimov
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  2. I. V. Ananyev
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Correspondence to I. V. Ananyev.

Additional information

This work was financially supported by the Council on Grants at the President of the Russian Federation (Programs for State Support of Young Researchers from the Russian Federation and for State Support of Leading Scientific Schools in the Russian Federation (Project MK-3372.2019.3). A. A. Anisimov expresses his gratitude to the Russian Science Foundation (Project No. 19-13-00437) for the financial support of the analysis of changes in the Delta(OED) parameter depending on the choice of the isoelectronic surface.

This paper does not contain descriptions of studies on animals or humans.

The authors declare no competing interests.

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1429–1437, August, 2021.

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Anisimov, A.A., Ananyev, I.V. Revisiting the energy treatment of the density of molecular crystals: an interrelation between intermolecular interaction energies and changes of molecular volume. Russ Chem Bull 70, 1429–1437 (2021). https://doi.org/10.1007/s11172-021-3236-x

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  • DOI: https://doi.org/10.1007/s11172-021-3236-x

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