笼状碳氢化合物五环[5.4.0.02，6.03，10.05，9]十一烷的密度泛函理论研究

运用密度泛函理论，在B3LYP/6-31G**水平上，对典型高能量密度笼状化合物五环5.4.0.02，6.03，10.05，9]十一烷（PCU）进行了理论计算。基于上述水平全优化分子结构的键长、键角及二面角求得PCU分子的张力能；用Monte-Carlo方法得到化合物的理论密度；由简谐振动分析求得IR谱，计算结果与实验良好相符；基于振动分析，由统计热力学求得PCU的热力学性质；采用GIAO方法求得PCU的13C-NMR和1H-NMR谱的化学位移，计算结果与实验结果的线性相关性均大于0.99，计算结果可辅助解析PCU的NMR谱。

Density Functional Theory Investigation on a Caged Compound-Pentacyclo[5.4.0.02,6,03,10.05,9]undecane

Pentacyclo5.4.0.02,6.03,10.05,9]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.