C_（60）共边五员环与分子空间立体能

Number of Adjacent Pentagons and Steric Energies of C60

使用分子图形方法设计出Ｉｈ、Ｃ２ｖ、Ｃｖ、Ｄ２ｈ、Ｄ２ｄ和Ｄ３点群的笼状结构Ｃ６０同分异构体．经由分子力学的计算，得出各异构体中的共边五员环与分子空间立体能量有线性关系．这样，通过Ｃ６０异构体的共边的五员环的数目可推算出分子的空间立体能量．

The structure of C60 isomers belong to Ih, C2v, Cv, D2h,D2d and D3 point group have been computed with molecular mechanics. There is a liner relationship between the number of adjacent pentagons and the molecular steric energy. This can be used to estimate the energies of other isomers containing the adjacent pentagons.