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本文用 INDO系列方法对 C70 NH的 8种异构体构型进行计算 ,结果表明最稳定的构型是N原子加在 C3 — C3 键和 C4— C4键上形成具有 CS对称性且不开环的三元环结构。研究了这两种最稳定构型的电荷分布 ,指出了 C70 NH的 8种构型的13 C NMR谱。进行了 UV- Vis光谱计算 ,结果表明 C70 NH主峰与 C70 一致 ,并在 5 0 0 nm以上产生特征吸收峰 ;C70 NH与 C70 相比将发生 UV谱带红移的现象 ,同时讨论了谱带红移的原因
In this paper, we calculated the eight isomeric structures of C70 NH by INDO series. The results show that the most stable configuration is that the N atom is added to the C3 - C3 and C4 - C4 bonds to form CS symmetry without ring opening Of the three-membered ring structure. The charge distributions of the two most stable configurations were investigated, and the 13 C NMR spectra of the eight configurations of C70 NH were pointed out. UV-Vis spectra were calculated. The results showed that the main C70 NH peak was consistent with that of C70, and the characteristic absorption peak was generated above 500 nm. The red shift of UV band occurred between C70 NH and C70. The reason for the red shift