| C_(60)O_n(n=2,3)异构体的合成和理论计算研究 |
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| 引用本文： | 吴红丽,郝策,邱介山,刘颐静,胡皆汉,陈国宝.C_(60)O_n(n=2,3)异构体的合成和理论计算研究[J].光散射学报,2004,16(3):272-277. |
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| 作者姓名： | 吴红丽 郝策 邱介山 刘颐静 胡皆汉 陈国宝 |
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| 作者单位： | 1. 大连理工大学材料化工系炭素材料研究室,大连,116012
2. 大连化学物理研究所,大连,116023 |
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| 基金项目： | 国家自然科学基金项目(No.29506041;No.20376011),辽宁省科学基金项目 |
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| 摘 要： | 本文通过臭氧氧化C60得到C60On的混合物,反相高压液相色谱图表明有两种C60O2异构体和两种C60O3异构体,分别标记为C60O2(I)、C60O2(II)和C60O3(I)、C60O3(II),同时得到了它们的UV-vis谱图。为了确定它们的最可能结构,我们对四种最可能的C60O2异构体和九种最可能的C60O3异构体进行了理论计算,从能量、偶极矩、电子光谱方面进行了系统研究,提出了实验得到的C60On(n=2,3)的稳定结构。计算结果与实验吻合良好。
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| 关 键 词： | C60On UV-vis 理论计算 |
| 文章编号： | 1004-5929(2004)03-0272-06 |
| 收稿时间： | 2003/7/1 |
| 修稿时间： | 2003年7月1日 |
The Synthesis and Theoretical Research of C60On (n=2,3) |
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| WU Hong-li,HAO Ce,QIU Jie-shan,LIU Yi-jing,HU Jie-han,CHEN Guo-bao.The Synthesis and Theoretical Research of C60On (n=2,3)[J].Chinese Journal of Light Scattering,2004,16(3):272-277. |
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| Authors: | WU Hong-li HAO Ce QIU Jie-shan LIU Yi-jing HU Jie-han CHEN Guo-bao |
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| Institution: | WU Hong-li~1,HAO Ce~1,QIU Jie-shan~1,LIU Yi-jing~1,HU Jie-han~2,CHEN Guo-bao~2 |
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| Abstract: | The reaction of C_(60) with ozone in toluene was taken out to produce C_(60)O_n. Two C_(60)O_2 isomers (called C_(60)O_2(I)and C_(60)O_2(II)) and two C_(60)O_3 isomers (called C_(60)O_3(I)and C_(60)O_3(II)) were detected by HPLC. And their UV-vis spectra were also obtained. In order to confirm their structures, four most possible C_(60)O_2 isomers (called A, B, C, and D thereafter) and nine C_(60)O_3 isomers (called A-I respectively) were selected based on the literatures and their energy, dipole moments, UV-vis spectra were calculated. The calculated results of isomer B and C of C_(60)O_2 and the isomer A and C of C_(60)O_3 make good agreement with our experiments. It is concluded that C_(60)O_2(I)and C_(60)O_2(II)correspond to C and B of C_(60)O_2 and that C_(60)O_3(I)and C_(60)O_3(II)correspond to A and C of C_(60)O_3 . |
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| Keywords: | C_(60)O_n UV-vis calculation |
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