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用 INDO系列方法研究 C60 (OH) 88种异构体的结构和光谱 ,探讨羟基不同加成位置对异构体稳定性的影响 ,表明 8个羟基以 1,2 -加成方式加在 C60 的五元环与六元环相邻棱上所得的异构体最稳定 ,其生成热比次稳定异构体低 2 5 e V,故实验室合成的 C60 (OH) 8主要以这种构型存在。以优化构型为基础 ,计算了 8种异构体的 UV谱 ,对电子跃迁进行理论指认 ,讨论产物 UV谱带红移的原因 ,对反应机理进行探讨 ,并对 C60 R8(R=F,OH,Cl)的某些性质进行了对比。
The structure and spectra of 88 isomers of C60 (OH) were studied by INDO series. The effects of different hydroxyl addition positions on the stability of isomers were investigated. The results showed that 8 hydroxyl groups were added to C60 The isomers obtained from the adjacent five-membered ring and the six-membered ring are the most stable and their heat of formation is 2 5 eV lower than that of the sub-stable isomers. Therefore, the C60 (OH) 8 synthesized in the laboratory mainly uses this configuration exist. Based on the optimized configuration, the UV spectra of eight isomers were calculated and the electronic transition was theoretically identified. The reason for the red shift of the UV band of the product was discussed. The reaction mechanism was discussed. The C60 R8 (R = F, OH, Cl).