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本文结合分子力学、半经验PM3和密度泛函(DFT)B3LYP方法对C80-C90的非分离五元环异构体和所有分离五元环异构体进行了理论研究。计算得到的B3LYP／6-31G的最低能量结构与文献报道一致。而且,对于C80-C90,并不存在一个特别稳定的非分离五元环异构体,分离五元环规则仍适用于富勒烯C80-C90。
In this paper, the non-separation five-membered ring isomers and all five-membered ring isomers of C80-C90 have been studied theoretically by means of molecular mechanics, semi-empirical PM3 and DFT B3LYP methods. The calculated lowest energy structure of B3LYP / 6-31G is consistent with that reported in the literature. Moreover, for C80-C90, a particularly stable, non-isolated, five-membered ring isomer does not exist. The separation of the five-membered ring rule still applies to fullerene C80-C90.