| C_（60）共边五员环与分子空间立体能 |
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| 引用本文： | 陈明旦.C_（60）共边五员环与分子空间立体能[J].厦门大学学报(自然科学版),1996(3). |
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| 作者姓名： | 陈明旦 |
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| 作者单位： | Dept.of Chem.，State Key Lab. for Phys. Chem. of Sol. Sur. |
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| 摘 要： | 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．
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| 关 键 词： | 分子模型设计，分子力学，C_（60），同分异构体 |
Number of Adjacent Pentagons and Steric Energies of C60 |
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| Chen Mingdan.Number of Adjacent Pentagons and Steric Energies of C60[J].Journal of Xiamen University(Natural Science),1996(3). |
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| Authors: | Chen Mingdan |
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| Abstract: | 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. |
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| Keywords: | Molecular model design Molecular mechanics C60 Isomer |
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