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.