DFT Study on the Bilayer Pentaprismane C15H10 |
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Authors: | LIU Feng-ling DAI Lian-Hua XIE Ying WANG Shou-Qing |
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Institution: | Department of Chemistry, Shandong Normal University, Jinan 250014, China;Department of Chemistry, Weifang Educational College, Shandong Qingzhou 262500,China |
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Abstract: | Using geometry optimization and DPT method at the B3LYP/6-31G^* level for C15H10, an equilibrium geometry was identified to have bilayer pentaprismane formed by two pentaprismane cages sharing the same pentagon. The vibrational frequencies and infrared spectrum were computed at the same level, and the heat of formation was also estimated. |
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Keywords: | bilayer pentaprismane C_(15)H_(10) B3LYP/6-31G* vibrational frequency heat of formation |
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