Destabilization of noble-gas hydrides by a water environment: calculations for HXeOH@(H2O)n, HXeOXeH@(H2O)n, HXeBr@(H2O)n, HXeCCH@(H2O)n

Abstract

HNgY molecules are chemically-bound compounds of a noble-gas atom (Ng) with a hydrogen and with an electronegative group Y. There is considerable current interest in the stability of these species in different types of media. The kinetic stability of several compounds, HXeOH, HXeOXeH, HXeBr and HXeCCH, in water clusters is explored by ab initio calculations. It is found that the kinetic stability of the compounds is reduced by the water environment, generally falling off with the number of H 2 O molecules. For a relatively modest number of water molecules, the compounds decompose spontaneously. Implications of the results for storage of HNgY in molecular media are discussed.

Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes

“…The water molecule hydrogens are slightly tilted out from the plane of the hydrogen bond in analogy to water dimer equilibrium structure. Both structures are in accordance with previous studies on the HXeOH-H2O complex [25][26][27]29,39]. However, discrepancy exists between the current study and previous computational study.…”

“…These studies characterized the 1:1 hydrogen-bonded complex thoroughly, and indicated moderate hydrogen bond between the complex subunits. The computational investigations by Nemukhin et al [25] also demonstrated that hydrogen-bonded cluster involving more than one water molecule decrease the stability of HXeOH, a property that seems to be common for all the noble-gas containing molecules in the presence of increasing number of water molecules [29]. Up-to-date, there appear to be no studies on HXeOH-H 2 S, HXeSH-H 2 O or HXeSH-H 2 S, which could shed light on the similarities and differences of the oxygenand sulfur-containing complexes and their properties to aid possible future experimental endeavors to prepare and identify such complexes.…”

“…We investigated hydrogen-bonded complexes of HXeOH [7] and HXeSH [24] formed with their precursor molecules H 2 O and H 2 S. Quantum chemical calculations and symmetry-adapted perturbation theory were used to study the possible structures of HXeOH-H 2 O, HXeOH-H 2 S, HXeSH-H 2 O and HXeSH-H 2 S complexes, the vibrational properties and the characteristics of the origin of the non-covalent interactions. In the case of HXeOH-H 2 O complex, several experimental and computational studies exist [12,[25][26][27][28][29]. These studies characterized the 1:1 hydrogen-bonded complex thoroughly, and indicated moderate hydrogen bond between the complex subunits.…”

Effect of hydration on the organo-noble gas molecule HKrCCH: role of krypton in the stabilization of hydrated HKrCCH complexes

“…Any species can react or interact with an inert molecule and can destabilize the whole complex, as observed for the HXeOH-water complex. 15,21 In contrast to water complexes of HXeOH, HXeCCH and HKrCCH have been found to be stable in the acetylene clusters. 22,23 Water is the most ubiquitous solvent in nature and plays an important role in the atmosphere as well as in many chemical reactions.…”

Theoretical investigation on the structure and stability of some neutral noble gas compounds containing Xe‐Xe bond

“…Although just limited noble gas molecules have been synthesized experimentally, many types of noble gas compounds are possible from theoretical point of view . This list includes compounds which have been also observed experimentally; such as XeF 6 , KrF 2 , HArF, clathrates and clathrate hydrates, coordination compounds, hydrates (Xe.6H 2 O), HeH + , oxyfluorides (XeOF 2 , XeOF 4 , Xe 2 O 3 F 2 , XeO 2 F 4 ), and fullerene compounds.…”