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Möbius 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 Möbius structure. The optimized structures of the three molecules in the singlet (the...
The optimized structure of the tetrathiafulvalence radical-cation dimer (TTF·+-TTF·+) with all-real frequencies is obtained at MP2/6-311G level, which exhibits the attraction between two molecular cation TTF·+. The new attraction interaction is a 20-center-2-electron intermolecular covalent π/π bonding with a telescope shape. The covalent π/π bonding has the bonding energy of about −21 kcal·mol−1...
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