| C70O2可能异构体的结构和电子光谱的理论研究 |
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| 引用本文： | 夏树伟,尚贞峰,陈中方,陈兰,潘荫明,赵学庄,唐敖庆,封继康. C70O2可能异构体的结构和电子光谱的理论研究[J]. 高等学校化学学报, 1999, 20(5): 762-767 |
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| 作者姓名： | 夏树伟 尚贞峰 陈中方 陈兰 潘荫明 赵学庄 唐敖庆 封继康 |
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| 作者单位： | 1. 南开大学化学系, 天津 300071;2. 吉林大学理论化学研究所, 长春 130023 |
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| 摘 要： | 用AM1、PM3及INDO系列方法研究了C70O2可能异构体的结构和稳定性.在C70O稳定构型的基础上,考察了C70O2的45种异构体.结果表明,两个O原子加在碳球极端处同一个六元环内不等价的6/6键上形成环氧结构的构型最稳定.在优化构型的基础上,进行电子光谱计算,并与C70和C70O进行了比较.
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| 关 键 词： | AM1 PM3 INDO C70O2 电子光谱 |
Theoretical Studies on the Structures and Electronic Spectra of Various Possible Isomers of C70O2 |
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| XIA Shu-Wei,SHANG Zhen-Feng,CHEN Zhong-Fang,CHEN Lan,PAN Yin-Ming,ZHAO Xue-Zhuang,TANG Ao-Qing,FENG Ji-Kang. Theoretical Studies on the Structures and Electronic Spectra of Various Possible Isomers of C70O2[J]. Chemical Research In Chinese Universities, 1999, 20(5): 762-767 |
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| Authors: | XIA Shu-Wei SHANG Zhen-Feng CHEN Zhong-Fang CHEN Lan PAN Yin-Ming ZHAO Xue-Zhuang TANG Ao-Qing FENG Ji-Kang |
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| Affiliation: | 1. Department of Chemistry, Nankai University, Tianjin, 300071;2. Institute of Theoretical Chemistry, Jilin University, Changchun, 130023 |
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| Abstract: | Various possible isomers of C70O2were studied by using AM1, PM3 and INDO methods. Forty five isomers of C70O2were investigated on the basis of the most stable structure of C70O . The calculated results indicate that the structure of C70O2in which the two oxygen atoms are added to the two different 66 bonds of the same six membered ring to form epoxide at the pole of C70is the most stable. The differences of energy between the isomers of C70O2in which the two oxygen atoms are added to α, α; α, β; β, β bonds and the one in which the two oxygen atoms are added to α, γ; α, ε; β, γ; β, ε bonds are about 60-80 kJ/mol. The former is more stable than the latter. By using the optimized geometries, the electronic spectra of C70O2were calculated by INDO/CI and compared with those of C70and C70O. |
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| Keywords: | AM1 PM3 INDO C70O2 |
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