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Structural Classes of Dimethylsulfate and Benzonitrile

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Abstract

Nets of intermolecular contacts are analyzed using a sampling of 425 unique structural data from CSD, which correspond to the structural classes of dimethylsulfate (DMSO4 SC) and benzonitrile (PhCN SC). These SCs are the most frequent in molecular crystals among all structural classes that can be constructed using a single independent bearing contact between molecules. Intermolecular interaction energies of some crystal structures are calculated in the atom-atom approximation as well as by CE-B3LYP or CE-HF methods, and Hirshfeld surfaces of the molecules are analyzed. In most cases, these methods confirm the validity of distinguishing the bearing contact generating a diamond-like net (dia) in studied SCs.

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Funding

The work was supported by Russian Science Foundation grants Nos. 22-13-00122 (A. M. Banaru, energy calculations) and 20-77-10065 (S. M. Aksenov, topological calculations).

The work with databases was carried out by D. A. Banaru within the State Assignment for the Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences.

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  1. Moscow State University, Moscow, Russia

    A. M. Banaru

  2. Kola Science Center, Russian Academy of Sciences, Apatity, Russia

    A. M. Banaru & S. M. Aksenov

  3. Vernadsky Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, Moscow, Russia

    D. A. Banaru

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Correspondence to A. M. Banaru.

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Russian Text © The Author(s), 2023, published in Zhurnal Strukturnoi Khimii, 2023, Vol. 64, No. 4, 109378.https://doi.org/10.26902/JSC_id109378

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Banaru, A.M., Banaru, D.A. & Aksenov, S.M. Structural Classes of Dimethylsulfate and Benzonitrile. J Struct Chem 64, 631–649 (2023). https://doi.org/10.1134/S002247662304011X

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