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Stability and bonding in rare gas inserted interhalogens FRgXF n (X = Br and I, n = 0 and 2)
Author(s) -
Li Zhuo Zhe,
Wen Mei,
Li An Yong
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25940
Subject(s) - natural bond orbital , ionic bonding , bond dissociation energy , chemistry , covalent bond , crystallography , dissociation (chemistry) , bond energy , computational chemistry , density functional theory , ion , molecule , organic chemistry
Structures, stabilities, and bonding nature of the Rg inserted interhalogens FRgXF n (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 FRg bonds ranging from 160 kcal mol −1 to 180 kcal mol −1 could be best described as ionic bonds. RgX 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.