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用ＩＮＤＯ系列方法对Ｃ_６０~２－与ＣＨ_３反应的中间体Ｃ_６０（ＣＨ_３）~－进行理论研究，得到具有Ｃｓ对称性的构型。结果表明，ＣＨ_３加成到Ｃ_１５上，将使与其相邻的双键碳（Ｃ_３０）的电荷密度和自旋密度达极大值，故加成反应部位在Ｃ_３０处；另外，Ｃ_１５的对位Ｃ_１２（或Ｃ_２７）也较其它部位易于反应，且有两个反应场所，因而产物Ｃ_６０（ＣＨ_３）_２可能为六元环上的１，２－加成和１，４－加成两种异构体的混合物。同时对两种加成产物的结构和电子光谱进行了理论研究，指认其电子跃迁，并讨论了其光谱红移的原因。
Using the INDO series of methods to study the C_60 ~ 2 ~ CH_3 intermediate C_60 (CH_3) ~ - theoretical study, have Cs symmetry configuration. The results show that the addition of CH_3 to C_15 will bring the charge density and spin density of the double bond carbon (C_30) adjacent to it to the maximum, so the addition reaction site is at C_30. In addition, the C_15 alignment of C_12 (Or C_27) is also easier to react than other sites, and there are two reaction sites. Therefore, the product C_60 (CH_3) _2 may be two isomers of 1,2-addition and 1,4-addition on six- mixture. At the same time, the structures and electronic spectra of the two adducts were theoretically studied, the electronic transitions were identified, and the reasons for their red shift were discussed.