B-F bonding and reactivity analysis of mono- and perfluoro-substituted derivatives of closo-borate anions (6, 10, 12)

B-F bonding and reactivity analysis of mono- and perfluoro-substituted derivatives of closo-borate anions (6, 10, 12): A computational study

Research output: Contribution to journal › Article › peer-review

Institute of Chemistry

DOI

https://doi.org/10.1016/j.poly.2021.115559
Final published version

Ilya N. Klyukin
Yuliya S. Vlasova
Alexander S. Novikov
Andrey P. Zhdanov
Hans R. Hagemann
Konstantin Yu Zhizhin
Nikolay T. Kuznetsov

A theoretical study of the mono- and perfluoro-substituted derivatives of closo-borate anions with the general form [B_nH_n-1F]^2– and [B_nF_n]^2–, n = 6, 10, 12, was carried out. The main features of B-F bonds in selected molecular species were investigated using a number of general approaches (QTAIM, NBO, ELF). Atomic charges were estimated using AIM, NBO and Hirshfeld approaches. Global and local reactivity indices were calculated using Conceptual DFT theory.

Original language	English
Article number	115559
Number of pages	9
Journal	Polyhedron
Volume	211
DOIs	https://doi.org/10.1016/j.poly.2021.115559
State	Published - 1 Jan 2022

Scopus subject areas

Materials Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry

Research areas

DFT, Closo-borate anions, Reactivity descriptors, QTAIM analysis, Fluorinated derivatives, SPECTROSCOPIC CHARACTERIZATION, ELECTRON LOCALIZATION, QTAIM, BORANES, ELECTROPHILICITY, MOLECULES, CHEMISTRY, DENSITY, INDEX, ATOMS

ID: 88951737