| C_(70)R_2(R=OH,CH_3)的结构和电子光谱 |
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| 引用本文： | 膝启文,吴师,郝策,赵学庄,唐敖庆,封继康.C_(70)R_2(R=OH,CH_3)的结构和电子光谱[J].高等学校化学学报,1997(6). |
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| 作者姓名： | 膝启文 吴师 郝策 赵学庄 唐敖庆 封继康 |
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| 作者单位： | 南开大学化学系!天津，300071，南开大学化学系!天津，300071，南开大学化学系!天津，300071，大连理工大学化工学院，南开大学化学系!天津，300071，吉林大学理论化学研究所!长春，130021，吉林大学理论化学研究所!长春，130021 |
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| 摘 要： | INDO方法研究了C70R2（R＝OH，CH3）4种异构体的结构和稳定性，表明1，9－C70（OH）2比7，8－C70（OH）2稳定，两者能量差为38．5kJ／mol，而7，8－C70（CH3）2比1，9－C70（CH3）2能量低23．0kJ／mol．以优化构型为基础，对C70R2（R＝OH，CH3）的电子光谱进行了理论预测．
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| 关 键 词： | C_(70)R_2（R＝OH，CH_3） 电子光谱 INDO |
Structures and Electronic Spectra of C_(70)R_2(R=OH, CH_3) |
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| TENG Qi-Wen, WU Shi, HAO Ce, ZHAo Xue-Zhuang,.Structures and Electronic Spectra of C_(70)R_2(R=OH, CH_3)[J].Chemical Research In Chinese Universities,1997(6). |
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| Authors: | TENG Qi-Wen WU Shi HAO Ce ZHAo Xue-Zhuang |
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| Abstract: | The structures and stabilities of the four isomers of C70R2(R=OH, CH3) were in-vestigated by using INDO methods. It was indicated that the most stable isomers for C70(OH)2 are 1, 9- and 7, 8-isomers, of which the decrease of energy is 38.5 kJ/mol, and 7, 8-isomer of C70(CH,)2 is more stable than 1, 9-isomer by 23. 0 kJ/mol. The theoretical pre-diction for the electronic spectra of C70R2(R=OH, CH3) was performed based on the opti-mised geometries, and the electronic transition was assigned as well as the red-shift of the absorptions was rationalized. |
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| Keywords: | C_(70)R_2(R=OH CH_3) Electronic spectra INDO |
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