| C60O3的结构和电子光谱的理论研究 |
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| 引用本文： | 田维全,封继康,葛茂发,任爱民,李志儒,黄旭日,孙家锺.C60O3的结构和电子光谱的理论研究[J].高等学校化学学报,1998,19(3):446-450. |
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| 作者姓名： | 田维全 封继康 葛茂发 任爱民 李志儒 黄旭日 孙家锺 |
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| 作者单位： | 1. 吉林大学理论化学研究所, 长春, 130023;
2. 吉林大学化学系, 长春, 130023 |
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| 基金项目： | 国家自然科学基金，国家教育委员会博士点专项基金，国家重点实验室基金，吉林大学分子结构及谱学开放实验室基金，29573104，，，，，，， |
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| 摘 要： | 用INDO系列方法对C60O3的可能构型进行研究,结果表明:环氧结构邻近的6-6键易发生进一步的加成反应.其中3个氧原子加在同一个六元环的6-6边上,形成环氧结构最稳定的C3v构型,第3个氧原子加在2个环氧结构相邻的六元环的6-6边上的C2、Cs构型也相当稳定,C2、Cs构型的部分13C NMR谱与实验吻合.C60O3可能有较好的反应活性,其电子光谱属于理论预测.
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| 关 键 词： | C60O3 环氧结构 电子光谱 |
| 收稿时间： | 1996-12-25 |
Theoretical Study on Structure,Electronic Spectra and 13C NMR spectra of C60O3 |
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| TIAN Wei-Quan,FENG Ji-Kang,GE Mao-Fa,REN Ai-Min,LI Zhi-Ru,HUANG Xu-Ri,SUN Chia-Chung.Theoretical Study on Structure,Electronic Spectra and 13C NMR spectra of C60O3[J].Chemical Research In Chinese Universities,1998,19(3):446-450. |
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| Authors: | TIAN Wei-Quan FENG Ji-Kang GE Mao-Fa REN Ai-Min LI Zhi-Ru HUANG Xu-Ri SUN Chia-Chung |
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| Institution: | 1. Department of Chemistry, Institute of Theoretical Chemistry, Changchun, 130023;
2. Jilin University, Changchun, 130023 |
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| Abstract: | Various possible isomers of C60O3 were studied by using INDO methods. The calculation results suggest that the addition take place readily on the 6-6 bonds near to the epoxide structure. Among the possible isomers, the isomer in which all the three epoxides of 6-6 bond are on one six-membered ring is the most stable one. The other two isomers C2, Cs with the third oxygen being added on the adjacent six membered ring's 6-6 bond are also stable. The calculated 13C NMR spectra of C2 and Cs are consistent well with those of experiment. The calculated electronic spectra of C60O3 is of prediction. Maybe, C60O3 has a good reactivity. |
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| Keywords: | C 60 O 3 Epoxide structure Electronic spectra |
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