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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.