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


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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.

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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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