论文部分内容阅读
用ＩＮＤＯ系列方法对Ｃ６０Ｏ３的可能构型进行研究，结果表明：环氧结构邻近的６－６键易发生进一步的加成反应．其中３个氧原子加在同一个六元环的６－６边上，形成环氧结构最稳定的Ｃ３ｖ构型，第３个氧原子加在２个环氧结构相邻的六元环的６－６边上的Ｃ２、Ｃｓ构型也相当稳定，Ｃ２、Ｃｓ构型的部分１３ＣＮＭＲ谱与实验吻合．Ｃ６０Ｏ３可能有较好的反应活性，其电子光谱属于理论预测．
The possible configuration of C60O3 was studied by INDO series method. The results show that the addition of 6-6 bond in the vicinity of the epoxy structure is easy to occur. Three of these oxygen atoms are added to the 6-6 edge of the same six-membered ring to form the most stable C3v configuration of the epoxy structure. The third oxygen atom is added to two adjacent 6-membered ring 6 The configurations of C2 and Cs on the edge of -6 were also quite stable. The 13CNMR spectra of C2 and Cs configurations were in good agreement with the experiment. C60O3 may have better reactivity, the electronic spectrum belongs to the theoretical prediction.