Email this article QTAIM Analysis of Mono-Hydroxy Derivatives of closo-Borate Anions [BnHn– 1OH]2– (n = 6, 10, 12)
- Authors: Klyukin I.N.1,2, Novikov A.S.3, Zhdanov A.P.2, Zhizhin K.Y.2, Kuznetsov N.T.2
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Affiliations:
- Saint Petersburg State Institute of Technology Saint Petersburg
- Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
- Saint Petersburg State University, Institute of Chemistry
- Issue: Vol 64, No 14 (2019)
- Pages: 1825-1828
- Section: Theoretical Inorganic Chemistry
- URL: https://journal-vniispk.ru/0036-0236/article/view/169647
- DOI: https://doi.org/10.1134/S0036023619140031
- ID: 169647
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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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About the authors
I. N. Klyukin
Saint Petersburg State Institute of Technology Saint Petersburg; Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
Author for correspondence.
Email: klukinil@gmail.com
Russian Federation, St. Petersburg, 190013; Moscow, 117907
A. S. Novikov
Saint Petersburg State University, Institute of Chemistry
Email: klukinil@gmail.com
Russian Federation, St. Petersburg, 199034
A. P. Zhdanov
Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
Email: klukinil@gmail.com
Russian Federation, Moscow, 117907
K. Yu. Zhizhin
Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
Email: klukinil@gmail.com
Russian Federation, Moscow, 117907
N. T. Kuznetsov
Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
Email: klukinil@gmail.com
Russian Federation, Moscow, 117907
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