DFT study on a molecule C25H20 with a dodecahedrane cage and a pentaprismane cage sharing the same pentagon

Using geometry optimization and DFT method at the B3LYP/6-31G* level of theory for C25H20, 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 C25H20 has been estimated in this paper. The heat of formation of C25H20 as well as the vibrational analysis indicates that the molecule enjoys sufficient stability to allow its experimental preparation. (C) 2004 Elsevier B.V. All rights reserved.