Beryllium bonding with noble gas atoms

Abstract

Quantum chemical calculations were carried out to investigate the nature of the bonding between a neutral Be 3 ring and noble gas atom. Electronic structure calculation for these complexes was carried out at different computational levels in association with natural bond orbital, quantum theory of atoms in molecules, electron localization function, symmetry adapted perturbation theory, and molecular electrostatic potential surface analysis of Be 3 complexes. The Be atoms in the Be 3 moiety are chemically bonded to one another, with the Be Be bond dissociation energy being $125 kJ mol À1 . The Be 3 ring interacts with the noble gases through noncovalent interactions. The binding energies of the noble gas atoms with the Be 3 ring increases with increase in their atomic number. The non-covalent interaction index, density overlap region indicator and independent gradient model analyses reveal the presence of non-covalent inter-fragment interactions in the complexes. Energy decomposition analysis reveals that dispersion plays the major role towards stabilizing these systems.

Spodium bonding with noble gas atoms

“…Recently, Mazumder et al theoretically proposed that the Be 3 ring interacts with the noble gas atoms through beryllium bonding because of the presence of positive regions located above and below the molecular plane, 16 since the valence electronic configuration of beryllium is 2s 2 which is a quite similar type of configuration in the case of group 12 elements (ns 2 ). Therefore, we presume that there might be some similarities between group 2 and group 12 elements.…”

“…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).…”