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

A theoretical study of the mono- and perfluoro-substituted derivatives of closo-borate anions with the general form [BnHn-1F]2- and [BnFn]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.

Automated summary

Theoretical study was conducted on mono- and perfluoro-substituted derivatives of closo-borate anions, investigating the main features of B-F bonds and atomic charges using various approaches. Global and local reactivity indices were also calculated.