摘要
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.
出处
《分子科学学报》
CAS
CSCD
2006年第4期286-288,共3页
Journal of Molecular Science
基金
黑龙江省教育厅科学技术研究资助项目(10551320)
关键词
富勒烯
近红外吸收
AM1
CbZINDO
emerald green [60] fullerenes
near-infrared optical absorption
AM1
CI-ZINDO