The stereoselectivity for the reaction of epoxides with C_(60),and the mechanism of N_2 extrusion after the 1,3-diploar cycloaddition of azides with C_(60) were also studied.
本论文对富勒烯内嵌原子/分子的化学位移,富勒烯与环氧化合物反应的立体选择性以及和富勒烯三唑啉结构的衍生物热裂解放氮的机理进行了量化研究,本文的主要研究工作如下:应用GIAO-B3LYP/3-21G//AM1方法预测了~3He@C_n(n=82、84和86)所有异构体的化学位移。
