Aromatic C20F20 cage and its endohedral complexes X@C20F20 (X = H−, F−, Cl−, Br−, H, He)

Abstract

The structure and stability of endohedral X@C20F20 complexes (X = H-, F-, Cl-, Br-, H, He) have been computed at the B3LYP level of theory. All complexes in I (h) symmetry were found to be energy minimum structures. H-@C20F20 and F-@C20F20 complexes have negative inclusion energies, while other complexes have positive inclusion energies. Similarity between C20F20 and C20H20 has been found for X = H and He. On the basis of the computed nucleus independent chemical shift values at the cage center, both C20F20 and C20F20 are aromatic.