DFT Study on the Bilayer Pentaprismane C_(15)H_(10)

摘要

Using geometry optimization and DFT 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.