Effects of Xenon Insertion into Hydrogen Bromide. Comparison of the Electronic Structure of the HBr···CO₂ and HXeBr···CO₂ Complexes Using Quantum Chemical Topology Methods: Electron Localization Function, Atoms in Molecules and Symmetry Adapted Perturbation Theory

Abstract

Quantum chemistry methods have been applied to study the influence of the Xe atom inserted into the hydrogen-bromine bond (HBr → HXeBr), particularly on the nature of atomic interactions in the HBr···CO2 and HXeBr···CO2 complexes. Detailed analysis of the nature of chemical bonds has been carried out using topological analysis of the electron localization function, while topological analysis of electron density was used to gain insight into the nature of weak nonbonding interactions. Symmetry-adapted perturbation theory within the orbital approach was applied for greater understanding of the physical contributions to the total interaction energy.

Complexes of HXeY with HX (Y, X = F, Cl, Br, I): Symmetry-Adapted Perturbation Theory Study and Anharmonic Vibrational Analysis

“…Indeed, xenon forms a large number of compounds and complexes compared to other noble-gas elements, including the HXeY family of compounds: among these, the HXeOH molecule has been studied extensively [ 10 , 14 , 17 , 18 , 19 , 31 ]. The different properties of other complexes have also received considerable attention, both experimentally and computationally: the reported studies include HXeCl/Br/I⋯H O [ 32 , 33 ], HXeCl/Br⋯HCl/Br [ 20 , 34 ], HXeI⋯HBr/I [ 35 ], HXeI⋯HCl and HXeI⋯HCCH [ 36 ], (HXeF) and (HXeF) [ 37 ], HXeF⋯HF [ 13 , 34 , 38 ], HXeBr/Cl⋯HCl/Br and HXeCCH⋯CO [ 14 ], HXeBr⋯CO [ 39 ], HXeSH⋯H O/H S [ 40 ], and HXeOH⋯H S. Recently, Zhang et al [ 15 ] investigated a large set of systems, i.e., HXeY⋯HX (Y = Cl/Br/I and X = OH/Cl/Br/I/CCH/CN), and established the charge-shift nature of the H-Xe bonding in the noble-gas molecule.…”

“…Indeed, xenon forms a large number of compounds and complexes compared to other noble-gas elements, including the HXeY family of compounds: among these, the HXeOH molecule has been studied extensively [10,14,[17][18][19]31]. The different properties of other complexes have also received considerable attention, both experimentally and computationally: the reported studies include HXeCl/Br/I• • • H 2 O [32,33], HXeCl/Br• • • HCl/Br [20,34], HXeI• • • HBr/I [35], HXeI• • • HCl and HXeI• • • HCCH [36], (HXeF) 2 and (HXeF) 3 [37], HXeF• • • HF [13,34,38], HXeBr/Cl• • • HCl/Br and HXeCCH• • • CO 2 [14], HXeBr• • • CO 2 [39], Although there exists a rich literature on chosen aspects of the chosen HXeY• • • HX complexes and their groups, a comprehensive analysis of the physics of the interaction, encompassing all combinations of Y and X moieties, is missing. In this study, we aimed to fill this gap, by providing a description of the nature of the interaction in the complexes of the family of HXeY compounds (Y = F, Cl, Br, I) with a series of hydrogen halide molecules HX (X = F, Cl, Br, I), using the symmetry-adapted perturbation theory [41], and combining this description with anharmonic frequency analysis.…”