Imitating trumpet shells: Möbius container molecules

Möbius container molecules C₆₄H₈, C ₆₀N₄H₄, and C₅₈N₆H ₂ with topological one-sided characteristics were constructed at the first time by imitating natural trumpet shells. The structure is an open cage with an inner hexagonal bridge. The bridge joints the outer and inner surfaces of the cage to form a new one-sided Möbius structure. The optimized structures of the three molecules in the singlet (the ground state), triplet and quintet states are obtained using the density functional theory (B3LYP). For the ground state structures of the three Möbius molecules, their oxidizabilities are weaker than that of the C₆₀ and reducibilities are close to that of the stable C₈₀ cage and slightly stronger than that of the C₆₀. These may show that the unusual Möbius structures have some stability. Their potential properties were predicted, for example, the special aromaticity of the bridge ring due to the unique interaction between the bridge and the cage wall. These findings enlarge the knowledge of Möbius molecules. The idea of bionic and topological imitating in chemistry may promote the design of new complex-shaped nano-molecules and molecular devices.