Stability of noble-gas hydrocarbons in an organic liquid-like environment: HXeCCH in acetylene

Abstract

Noble-gas hydrides such as HXeCCH are prepared in cryogenic noble-gas matrices where they are stable. Molecular dynamics simulations reported here predict that HXeCCH is chemically stable in clusters of acetylene, and that stability prevails for temperatures of at least 150 K, at which the clusters are liquid-like. The HXeCCH(C(2)H(2))(n) clusters are studied for sizes up to n = 7. Ab Initio Molecular Dynamics trajectories of 10 ps duration are computed using BLYP-D DFT potential. The liquid-like nature of the system at 150 K is reflected in large amplitude motion of intermolecular distances and orientations. In addition, structures, energetics, NBO charges and bonding analysis at equilibrium are also reported. Complexation is found to be energetically favorable, and to increase the stability of the HXeCCH molecule. The significance of the existence of stable liquid-like complexes of noble-gas hydrides is discussed.

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

“…This phenomena was also observed for HXeCCHÁ Á Á(C 2 H 2 ) n . 9,13 Transition structures and catalytic properties of the hydrogen chain. What is the origin of the catalytic properties of the water chain with regard to dissociation?…”

Thermal Decomposition of the HXeCl···H2O Complex in Solid Xenon: Experimental Characterization of the Two-body Decomposition Channel

“…To extend such a quantum-chemical approach to the thermal decomposition of HNgY molecules and their complexes is a challenge for future theoretical studies. To date, one such computational study has been reported, in which the molecular dynamics simulations performed by Tsivion and Gerber suggested that HXeCCH in acetylene clusters may be chemically stable up to 150 K [42]. 13 The preferential decomposition through the unimolecular 2B decomposition channel may even indicate the importance of specific interactions between the HXeCl···H2O complex and surrounding Xe atoms.…”

My Trajectory in Molecular Reaction Dynamics and Spectroscopy

“…To my knowledge, the acetylenic-based molecules are now the largest class of noble gas compounds. Other notable contributions by my group are: In experimental-theoretical cooperation with the Räsänen group, HXeOXeH was prepared in the matrix, and its spectroscopic and structural properties were determined (119); the existence of compounds with argon-carbon and argonsilicon chemical bonds was predicted (120); the decomposition pathways and lifetimes of HXeOH and HXeOXeH as a function of temperature were computed (121); and the stability of HXeCCH in acetylene was determined (122). The latter two contributions are the work of Ehud Tsivion, a graduate student in the group.…”