In‐silico exploration of noble gas dimer enforced by noncovalent interaction

Abstract

Density functional calculations have been carried out to investigate the possibility of trapping of noble gas dimers by cyclo[18]carbon dimer. Parallel‐displaced conformation of the cyclo[18]carbon dimer is found to be the minimum energy structure. Noncovalent interaction is found to hold the noble gas dimers. The lighter noble gases (He, Ne) posses weaker attractive interactions while the heavier one (Ar, Kr) are held by stronger attractive interactions forming genuine bonds. Each of the noble gas atoms in turn forms noncovalent interaction with the cyclo[18]carbon monomers. The bond dissociation energy of the noble gas dimers dramatically increases inside the cyclo[18]carbon dimer. Energy decomposition analysis reveals that dispersion plays the major role toward the stabilization energy.

Spodium bonding with noble gas atoms

“…83 The stability, reactivity, and bonding behaviour of noble gases have been the subject of ongoing scientific investigation by scientists and researchers. 16,84–106 Because of the presence of positive regions in Zn 3 , Cd 3 and Hg 3 rings, it will be interesting to explore the possibilities of non-covalent interactions between the noble gas atoms and the proposed ring (Zn 3 , Cd 3 and Hg 3 ) compounds. In this study, we attempted to analyze the bonding behavior between the proposed rings and the noble gas atoms (Ne–Xe).…”