Stability and bonding in rare gas inserted interhalogens FRgXFn (X = Br and I, n = 0 and 2)

Abstract

AbstractStructures, stabilities, and bonding nature of the Rg inserted interhalogens FRgXFn (Rg = Kr, Xe, and Rn, X = Br and I, n = 0 and 2) have been studied using PBE0, MP2, and CCSD(T) methods. In these compounds, the dissociation energy for FRg bonds ranging from 160 kcal mol−1 to 180 kcal mol−1 could be best described as ionic bonds. RgX bonds have some covalent character with lower interaction energies within the range 20‐50 kcal mol−1. NBO, ELF, and EDA calculations were used to further confirm the nature of the Rg inserted compounds and present a clear description of Rg bonding properties.