Beryllium bonding with noble gas atoms

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 similar to 125 kJ mol(-1). The Be-3 ring interacts with the noble gases through non-covalent 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.

Automated summary

Quantum chemical calculations were used to investigate the bonding and non-covalent interactions between a neutral Be-3 ring and noble gas atoms. The results showed that the binding energies of the noble gas atoms with the Be-3 ring increased with increase in their atomic number, and dispersion played a major role in stabilizing these systems.