Theoretical Study of<i> closo</i>-Borate Anions [B<sub>n</sub>H<sub>n</sub>]<sup>2−</sup> (<i>n</i> = 5–12): Bonding, Atomic Charges, and Reactivity Analysis

Theoretical Study of<i> closo</i>-Borate Anions [B<sub>n</sub>H<sub>n</sub>]<sup>2−</sup> (<i>n</i> = 5–12): Bonding, Atomic Charges, and Reactivity Analysis

This study has focused on the structure, bonding, and reactivity analysis of <i>closo</i>-borate anions [B<sub>n</sub>H<sub>n</sub>]<sup>2−</sup> (<i>n</i> = 5–12). Several descriptors of B–H interactions have been calculated. It has been f...

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Bibliographic Details
Main Authors: Ilya N. Klyukin, Yulia S. Vlasova, Alexander S. Novikov, Andrey P. Zhdanov, Konstantin Yu. Zhizhin, Nikolay T. Kuznetsov
Format: Article
Language:English
Published: MDPI AG 2021-03-01
Series:Symmetry
Subjects:
DFT
closo-borate anions
reactivity descriptors
QTAIM analysis
Fukui functions
Online Access:https://www.mdpi.com/2073-8994/13/3/464

Internet

https://www.mdpi.com/2073-8994/13/3/464

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