翡翠绿[60]富勒烯衍生物强近红外吸收的理论研究

Theoretical investigation for the absorption of emerald green[60]fullerenes

采用AM1的方法优化了翡翠绿[60]富勒烯C60[C(CH3)(CO2-t-Bu)2]6的结构.利用CI-ZINDO方法计算了基于晶体结构参数和优化结构的化合物及其衍生物的吸收光谱.计算结果与实验值吻合得很好.

The geometry of emerald green [60]fullerenes were optimized by AM1 method. The absorptions of eompounds C60[C（CH3） （CO2-t-Bu）2]6 and its derivative with their erystal struetures and their optimized struetures were ealeulated at CI-ZINDO level. The ealeulated maximum absorption wavelength agrees with the experimental data well.