Theoretical study on the molecule C30H20: five carbon-carbon single bonds linking a dodecahedrane cage and a pentaprismane cage

摘要

Using geometry optimization and DFT method at the B3LYP/6-31G* level of theory for C30H20, an equilibrium geometry is identified that has the form of polyhedral hydrocarbon with five carbon-carbon single bonds linking a dodecahedrane cage and a pentaprismane cage. Thus, this molecule is a tri-cage molecule with two pentaprismane cages and one dodecahedrane cage. Vibrational frequencies and the infrared spectrum are computed at the same level-of theory. The heat of formation for C30H20 has been estimated in this paper. The heat of formation Of C30H20 as well as the vibrational analysis indicates that this molecule enjoys sufficient stability to allow for its experimental preparation. (C) 2004 Elsevier B.V. All rights reserved.