Abstract
Using geometry optimization and DFT method at the B3LYP/6-31G* level of theory for C 30H 20, 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 C 30H 20 has been estimated in this paper. The heat of formation of C 30H 20 as well as the vibrational analysis indicates that this molecule enjoys sufficient stability to allow for its experimental preparation.
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