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用INDO方法研究C_(70)H_2四种异构体的稳定性,表明其最稳定异构体为 1,9-C_(70)H_2和7,8-C_(70)H_2,两者能量差为16.3kJ·mol~(-1),与实验值及ab initio计算值接近;光谱计算表明,其特征吸收峰与实验值一致.在此基础上预测C_(70)F_2和C_(70)Cl_2的稳定性和电子光谱,表明C_(70)F_2四种异构体的稳定性顺序与C_(70)H_2一致,而C_(70)Cl_2则以 21,42-异构体最为稳定.二者的电子光谱与C_(70)H_2极其相似只是在500nm以上有细微差别.
The stability of four isomers of C 70 H 2 was studied by INDO method. The results showed that the most stable isomers were 1,9-C 70 H 2 and 7,8-C 70 H 2, (16.3 kJ · mol -1), which is close to the experimental value and ab initio calculated value. The spectral calculation shows that the characteristic absorption peak is consistent with the experimental value. Based on this, the predicted values of C 70 F 2 and C 70 Cl 2 The stability and electronic spectra of C 70 F 2 showed that the stability order of the four isomers of C 70 F 2 was consistent with that of C 70 H 2 and the C 70 70 was most stable with 21 and 42 isomers. The electronic spectrum is very similar to that of C_ (70) H_2 except that there is a slight difference above 500 nm.