Theoretical study on the molecule C30H20: five carbon–carbon single bonds linking a dodecahedrane cage and a pentaprismane cage |
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Authors: | Feng-Ling Liu Ying Xie Lian-Hua Dai Ling Peng |
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Institution: | Department of Chemistry, Shandong Normal University, Wenhua Donglu, Jinan 250014, China |
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Abstract: | 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. |
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Keywords: | Tri-cage molecule C30H20 B3LYP/6-31G* Vibrational frequency Heat of formation |
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