C_(60)O_n(n=2,3)异构体的合成和理论计算研究

The Synthesis and Theoretical Research of C_(60)O_n (n=2,3)

本文通过臭氧氧化C60得到C60On的混合物,反相高压液相色谱图表明有两种C60O2异构体和两种C60O3异构体,分别标记为C60O2(I)、C60O2(II)和C60O3(I)、C60O3(II),同时得到了它们的UV-vis谱图。为了确定它们的最可能结构,我们对四种最可能的C60O2异构体和九种最可能的C60O3异构体进行了理论计算,从能量、偶极矩、电子光谱方面进行了系统研究,提出了实验得到的C60On(n=2,3)的稳定结构。计算结果与实验吻合良好。

The reaction of C_(60) with ozone in toluene was taken out to produce C_(60)O_n. Two C_(60)O_2 isomers (called C_(60)O_2(I)and C_(60)O_2(II)) and two C_(60)O_3 isomers (called C_(60)O_3(I)and C_(60)O_3(II)) were detected by HPLC. And their UV-vis spectra were also obtained. In order to confirm their structures, four most possible C_(60)O_2 isomers (called A, B, C, and D thereafter) and nine C_(60)O_3 isomers (called A-I respectively) were selected based on the literatures and their energy, dipole moments, UV-vis spectra were calculated. The calculated results of isomer B and C of C_(60)O_2 and the isomer A and C of C_(60)O_3 make good agreement with our experiments. It is concluded that C_(60)O_2(I)and C_(60)O_2(II)correspond to C and B of C_(60)O_2 and that C_(60)O_3(I)and C_(60)O_3(II)correspond to A and C of C_(60)O_3 .