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用INDO系列方法研究了C60的几种环加成衍生物C68H8、C68H6O、C68H4O2的结构和UV谱．结果表明，C68H8的［6，6］异构体的船式构象比平面构象稍稳定，两者能量差为9．6kJ／mol；而随着衍生物中羰基的增加，C60母体也由电子受体变为电子给体．以优化构型为基础，计算产物的UV谱，对电子跃迁进行理论指认，并分析了光谱红移的原因．
The structures and UV spectra of C60H8, C68H6O and C68H4O2 were studied by the INDO series of methods. The results show that the [6,6] isomer of C68H8 is somewhat stable in the ship conformation compared with the plane conformation, and the energy difference between the two is 9.6 kJ / mol. With the increase of carbonyl groups in the derivatives, The body becomes an electron donor. Based on the optimized configuration, the UV spectrum of the product was calculated, the electronic transition was theoretically identified, and the reason of spectral red shift was analyzed.