QTAIM Analysis of Mono-Hydroxy Derivatives of closo-Borate Anions [BnHn– 1OH]2– (n = 6, 10, 12)
- Авторлар: 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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Мекемелер:
- 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
- Шығарылым: Том 64, № 14 (2019)
- Беттер: 1825-1828
- Бөлім: Theoretical Inorganic Chemistry
- URL: https://journals.rcsi.science/0036-0236/article/view/169647
- DOI: https://doi.org/10.1134/S0036023619140031
- ID: 169647
Дәйексөз келтіру
Аннотация
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.
Негізгі сөздер
Авторлар туралы
I. Klyukin
Saint Petersburg State Institute of Technology Saint Petersburg; Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
Хат алмасуға жауапты Автор.
Email: klukinil@gmail.com
Ресей, St. Petersburg, 190013; Moscow, 117907
A. Novikov
Saint Petersburg State University, Institute of Chemistry
Email: klukinil@gmail.com
Ресей, St. Petersburg, 199034
A. Zhdanov
Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
Email: klukinil@gmail.com
Ресей, Moscow, 117907
K. Zhizhin
Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
Email: klukinil@gmail.com
Ресей, Moscow, 117907
N. Kuznetsov
Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences
Email: klukinil@gmail.com
Ресей, Moscow, 117907
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