DFT study on the molecule C40H30: two dodecahedrane cages linked by five carbon-carbon single bonds

Using geometry optimization and DFT method at the B3LYP/6-31G* level of theory for C40H30, an equilibrium geometry is identified that has the form of two dodecahedrane cages linked by five carbon-carbon single bonds. Thus, this molecule is a tri-cage molecule with two dodecahedrane cages at both ends and one pentaprismane cage in center. Vibrational frequencies and the infrared spectrum are computed at the same level of theory. The heat of formation for C40H30 has been estimated in this paper. The heat of formation of C40H30 as well as the vibrational analysis indicates that this molecule enjoys sufficient stability to allow for its experimental preparation.