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The common trends for the halogen, chalcogen, and pnictogen bonds via sorting principles and local bonding properties

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Abstract

We disclose the common trends for relationships between the binding energy and the local electronic properties at the bond critical points of electron density for the halogen, chalcogen, and pnictogen bonds in molecular complexes. Variations in the sorting principles for noncovalent bonds in which the electrophilic site delivered by the P, As, S, Se, Cl, Br atoms are studied. Electronic kinetic and potential energy densities give regularly changing parameters in the single-factor models «binding energy versus local electronic property» only if a sort of electrophilic site provider is fixed. In contrast, the electrostatic potential and the potential acting on an electron in a molecule lead to the common trends only if the nucleophilic molecule is fixed. The behavior of parameters in the single-factor models was also studied under the different sorting principles of noncovalent bonds in samples.

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Acknowledgements

This research was funded by the Russian Foundation for Basic Research, Grant No. 17-03-00406, the Ministry of Science and Higher Education of the Russian Federation (4.1157.2017/4.6), and the Government of the Russian Federation, Act 211, Contract No. 02.A03.21.0011.

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Authors and Affiliations

  1. Research Laboratory of Multiscale Modelling of Functional Materials, South Ural State University, Chelyabinsk, Russia, 454080

    Ekaterina V. Bartashevich, Yury V. Matveychuk, Svetlana E. Mukhitdinova, Sergey A. Sobalev & Vladimir G. Tsirelson

  2. Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, Russia, 119991

    Maria G. Khrenova

  3. Federal Research Centre “Fundamentals of Biotechnology” of the Russian Academy of Sciences, Moscow, Russia, 119071

    Maria G. Khrenova

  4. Quantum Chemistry Department, D.I. Mendeleev University of Chemical Technology, Moscow, Russia, 125047

    Vladimir G. Tsirelson

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  1. Ekaterina V. Bartashevich
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  2. Yury V. Matveychuk
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  3. Svetlana E. Mukhitdinova
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Correspondence to Ekaterina V. Bartashevich.

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Bartashevich, E.V., Matveychuk, Y.V., Mukhitdinova, S.E. et al. The common trends for the halogen, chalcogen, and pnictogen bonds via sorting principles and local bonding properties. Theor Chem Acc 139, 26 (2020). https://doi.org/10.1007/s00214-019-2534-y

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