关键词: 密度泛函理论, PCU, 张力能, 密度, 红外光谱, 热力学性质, 核磁共振谱

Pentacyclo[5.4.0.02,6.03,10.05,9]undecane (PCU) has been studied at the B3LYP/6-31G** level of density functional theory (DFT). Based on the optimized geometrical parameters, the strain energy of PCU has been calculated. The density of PCU has been obtained using Monte-Carlo method based on the optimized results. The IR frequencies and the NMR chemical shifts have also been calculated which are in good agreement with the experimental results, and the calculated NMR results were used to interpreting the experimental spectra. In addition, the standard thermodynamic properties of PCU have been evaluated by the statistical thermodynamic method.

Key words: DFT, PCU, strain energy, density, IR spectra, thermodynamic property, NMR spectra