C60O3异构体的结构与光谱

在室温下用臭氧氧化C60的苯溶液得到各种C60氧化物的混合物.用高压液相色谱分析产物,得到了C60O3的2个异构体组分峰,并测定了它们的UV-Vis光谱.在实验的基础上,用AM1及INDO系列半经验量子化学方法对C60O3的几个最可能的稳定异构体的平衡结构、生成焓、偶极矩、电子光谱及红外光谱进行了计算,给出了C60O3异构体的2个可能结构.理论计算得到的结果与实验结果符合得很好.

Structure and spectra of C60O3 isomers

The reaction of C_(60) with ozone in benzene results in the formation of C_(60) oxides at room temperature. The mixture of the products was isolated by HPLC. Two isomers of C_(60)O_3 were isolated and the UV-Vis spectra of both isomers were obtained. On the basis of the experimental data, the equilibrium structures, enthalpy of formation, dipole moment, electronic and IR spectra of the possible isomers were calculated by AM1 and INDO semi-empirical quantum chemical methods. The possible structures of both isomers are proposed. The theoretical computation results are consistent with the experimental ones.