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C60On(n=2,3)异构体的合成和理论计算研究

The Synthesis and Theoretical Research of C60On (n=2,3)

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【作者】 吴红丽郝策邱介山刘颐静胡皆汉陈国宝

【Author】 WU Hong-li~1, HAO Ce~1, QIU Jie-shan~1, LIU Yi-jing~1, HU Jie-han~2, CHEN Guo-bao~2(1.Dalian University of Technology, Dalian, 116012,China; 2.Dalian Institute of Chemical Physics, Dalian, 116023,China)

【机构】 大连理工大学材料化工系炭素材料研究室大连化学物理研究所大连化学物理研究所 大连 116012大连 116012大连 116023大连 116023

【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。

【Abstract】 The reaction of C60 with ozone in toluene was taken out to produce C60On. Two C60O2 isomers (called C60O2(I)and C60O2(II)) and two C60O3 isomers (called C60O3(I)and C60O3(II)) were detected by HPLC. And their UV-vis spectra were also obtained. In order to confirm their structures, four most possible C60O2 isomers (called A, B, C, and D thereafter) and nine C60O3 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 C60O2 and the isomer A and C of C60O3 make good agreement with our experiments. It is concluded that C60O2(I)and C60O2(II)correspond to C and B of C60O2 and that C60O3(I)and C60O3(II)correspond to A and C of C60O3 .

【关键词】 C60OnUV-vis理论计算
【Key words】 C60OnUV-viscalculation
【基金】 国家自然科学基金项目(No 29506041;No 20376011);辽宁省科学基金项目
  • 【文献出处】 光散射学报 ,Chinese Journal of Light Scattering , 编辑部邮箱 ,2004年03期
  • 【分类号】O613.7
  • 【下载频次】103
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