Imitating trumpet shells: Möbius container molecules

Abstract

Mobius container molecules C64H8, C60N4H4, and C58N6H2 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 Mobius 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 Mobius 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 Mobius 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 Mobius molecules. The idea of bionic and topological imitating in chemistry may promote the design of new complex-shaped nano-molecules and molecular devices.