Dipole-encapsulation as a strategy for the formation of helium- and neon-containing compounds

The formation of stable neutral helium- and neon-containing compounds under ambient conditions remains a significant challenge in chemistry. Here we develop a novel strategy for the synthesis of helium- and neon-containing complexes with a helium or neon atom encapsulated by two molecules with large electric dipole moments. Using high-level ab initio calculations, we find that linear compounds, such as LiF-He-CuF, HCN-He-CuF, NaF-Ne-CuF, LiF-Ne-AuF and NaF-Ne-AuF, are stable, and the strong interactions resulting from the head-to-tail alignment of large electric dipoles have significantly enhanced the He/Ne-metal binding when compared with those predicted for the He-CuF and Ne-AuF complexes. A viable experimental approach to synthesise these compounds is also outlined, offering a potential route to stable neutral compounds containing both helium and neon under ambient conditions.