DFT study on a molecule C_(25)H_(20) with a dodecahedrane cage and a pentaprismane cage sharing the same pentagon

摘要

Using geometry optimization and DFT method at the B3LYP/6-31G* level of theory for C_(25)H_(20), an equilibrium geometry is identified that has the form of a double-cage molecule fused by a dodecahedrane cage and a pentaprismane cage. Thus, both cages share the same pentagon. Vibrational frequencies and the infrared spectrum are computed at the same level of theory. The heat of formation for C_(25)H_(20) has been estimated in this paper. The heat of formation of C_(25)H_(20) as well as the vibrational analysis indicates that the molecule enjoys sufficient stability to allow its experimental preparation.