| 翡翠绿[60]富勒烯衍生物强近红外吸收的理论研究 |
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| 引用本文： | 尹泳一. 翡翠绿[60]富勒烯衍生物强近红外吸收的理论研究[J]. 分子科学学报, 2006, 22(4): 286-288 |
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| 作者姓名： | 尹泳一 |
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| 作者单位： | 黑龙江省牡丹江师范学院化学系,黑龙江,牡丹江,157012 |
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| 基金项目： | 黑龙江省教育厅科学技术研究项目 |
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| 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.
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| 关 键 词： | 翡翠绿[60]富勒烯 近红外吸收 AM1 CI-ZINDO |
| 文章编号： | 1000-9035(2006)04-0286-03 |
| 收稿时间： | 2005-11-03 |
| 修稿时间： | 2005-11-03 |
Theoretical investigation for the absorption of emerald green [60] fullerenes |
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| YIN Yong-yi. Theoretical investigation for the absorption of emerald green [60] fullerenes[J]. Journal of Molecular Science, 2006, 22(4): 286-288 |
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| Authors: | YIN Yong-yi |
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| Abstract: | The geometry of emerald green[60]fullerenes were optimized by AM1 method.The absorptions of compounds C_(60)[C(CH_(3))(CO_(2)-t-Bu)_(2)]_(6) and its derivative with their crystal structures and their optimized structures were calculated at CI-ZINDO level.The calculated maximum absorption wavelength agrees with the experimental data well. |
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| Keywords: | emerald green[60]fullerenes near-infrared optical absorption AM1 CI-ZINDO |
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