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QTAIM Analysis of Mono-Hydroxy Derivatives of closo-Borate Anions [BnHn– 1OH]2– (n = 6, 10, 12)

  • THEORETICAL INORGANIC CHEMISTRY
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Abstract

This theoretical study focused on the structure of mono-hydroxy derivatives of closo-borate anions and nature of bonding interactions in these species. DFT calculations at the ωB97X-D3/6-31++G(d,p) level of theory have been performed and B–B, B–H, B–O, and O–H bonding interactions in the mono-hydroxy derivatives of closo-borate anions [BnHn – 1OH]2– (n = 6, 10, 12) have been studied under the perspective of the Quantum Theory of Atoms in Molecules (QTAIM) and several local and integral topological properties of the electron density involved in these interactions.

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ACKNOWLEDGMENTS

This work has been supported by the Russian Foundation for Basic Research (project no. 16-29-01093 ofi_m) and Presidential Grant Program МК-2403.2019.3, МD-265.2019.3.

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Authors and Affiliations

  1. Saint Petersburg State Institute of Technology Saint Petersburg, 190013, St. Petersburg, Russia

    I. N. Klyukin

  2. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 117907, Moscow, Russia

    I. N. Klyukin, A. P. Zhdanov, K. Yu. Zhizhin & N. T. Kuznetsov

  3. Saint Petersburg State University, Institute of Chemistry, 199034, St. Petersburg, Russia

    A. S. Novikov

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  1. I. N. Klyukin
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  2. A. S. Novikov
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  3. A. P. Zhdanov
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  4. K. Yu. Zhizhin
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Klyukin, I.N., Novikov, A.S., Zhdanov, A.P. et al. QTAIM Analysis of Mono-Hydroxy Derivatives of closo-Borate Anions [BnHn– 1OH]2– (n = 6, 10, 12). Russ. J. Inorg. Chem. 64, 1825–1828 (2019). https://doi.org/10.1134/S0036023619140031

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