Theoretical prediction of new noble-gas molecules OBNgF (Ng = Ar, Kr, and Xe)

High-level electronic structure calculation has been performed on the noble-gas molecules OBArF, OBKrF, and OBXeF. The energetics of the two unimolecular dissociation pathways, (1) OBNgF → OB + Ng + F, and (2) OBNgF → OBF + Ng, were also calculated. The B-Ng bonds were calculated to be 1.8-2.2 Å and were found to be covalent in nature. Highly positive charges were assigned to B and Ng atoms and highly negative charges to O and F atoms. Both unimolecular dissociation pathways were found to have high energy barriers (>15 kcal/mol), and thus suggests that OBNgF are dynamically stable species.