DFT Study on Molecule C20H10:Five Carbon-carbon Single Bonds Linking Two Pentaprismane Cages

Using geometry optimization and DFT method at the B3LYP/6-3 I G* level for C20H10, an equilibrium geometry is identified to have the form of polyhedral hydrocarbon with five carbon-carbon single bonds linking two pentaprismane cages. Thus, C20H10 is a tri-cage molecule with three pentaprismane cages. Vibrational frequencies and infrared spectrum are computed at the same level. The heat of formation for this molecule has also been estimated inthis paper.