Exploring the viability of noble gas endohedral siladodecahedranes and its perhalogenated derivatives

Herein, a study of the thermodynamic and kinetic stability of compounds containing noble gases (Ngs) encapsulated within the cage-like structure of recently synthesized siladodecahedrane (Si20H20) and its halogenated derivatives is reported. All systems present Gibbs energy values close to zero at 298K implying they could be thermodynamically stable structures at low or cryogenic temperatures. Furthermore, the results also show that these systems are kinetically stable, having a very high energy barrier for Ng release, and their structures persist without major modifications throughout molecular dynamics simulations. Chemical interactions between Ngs and Si20X20 systems (X = H, F, Cl, Br and I) have been analyzed, results indicate that interactions are mainly non-covalent, showing a slight charge donation from the noble gas to the cage. Finally, it was found that for lighter Ngs, the repulsive interactions with the cage are lower than for the heavier ones, which accounts for their thermodynamic stability at low temperatures.

Automated summary

In this study, the thermodynamic and kinetic stability of compounds containing noble gases (Ngs) encapsulated within the cage-like structure of recently synthesized siladodecahedrane (Si20H20) and its halogenated derivatives were investigated. The results showed that these structures could be thermodynamically stable at low temperatures and exhibited high kinetic stability. Non-covalent interactions, with a slight charge donation from the noble gas to the cage, were found between Ngs and Si20X20 systems (X = H, F, Cl, Br and I). The repulsive interactions between the Ngs and the cage were lower for lighter Ngs, explaining their thermodynamic stability at low temperatures.