笼状碳氢化合物五环[5．4．0．0^2,6,0^3,10．0^5，9]十一烷的密度泛函理论研究  

Density Functional Theory Investigation on a Caged Compound—Pentacyclo [5.4.0.0^(2,6).0^(3,10).0^(5,9)] undecane

作　　者：邱丽美[1] 侯俊先[1] 韦伟[1] 郑剑[1] 贡雪东[2] 肖鹤鸣[2] 

机构地区：[1]航天科技集团公司四院第四十二所,襄樊441003 [2]南京理工大学化学系,南京210094

出　　处：《化学学报》2008年第7期745-750,共6页Acta Chimica Sinica

基　　金：国防973(No.61337);总装备部预先研究(No.51328050703)资助项目

摘　　要：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13CNMR和1HNMR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;IR和NMR的理论计算结果可用于确定PCU的结构.Pentacyclo[5.4.0.0^2,6.0^3,10.0^5,9]undecane （PCU） has been studied at the B3LYP/6-31G＊＊ level of density functional theory. Based on the optimized geometrical parameters, the strain energy of PCU has been calculated. The density of PCU has been obtained using a Monte-Carlo method based on the optimized resuits. The IR frequencies and the NMR chemical shifts have been also calculated, which are in good agreement with the experimental results, and the calculated results were used to interpret the experimental spectra and to help determine the structure of PCU. In addition, the standard thermodynamic properties of PCU have been evaluated by the statistical thermodynamic method.

关 键 词：密度泛函理论 五环[5.4.0.0^2 6.0^3 10.0^5 9]十一烷 张力能 密度 红外光谱 核磁共振谱 

分 类 号：O621.1[理学—有机化学]