| C67H6O2的结构及电子光谱研究 |
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| 引用本文： | 陈中方,唐敖庆.C67H6O2的结构及电子光谱研究[J].南开大学学报,1997,30(4):88-91. |
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| 作者姓名： | 陈中方 唐敖庆 |
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| 作者单位： | 南开大学化学系!天津，300071(陈中方，滕启文，吴师，潘荫明，赵学庄)，吉林大学理论化学研究所!长春，130023(唐敖庆，封继康) |
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| 摘 要： | 用ＩＮＤＯ系列方法研究了Ｃ６０的烷氧基衍生物Ｃ６７Ｈ６Ｏ２的结构。结果表明，「６，６」，「６，５」两种异构体都具有Ｃｓ对称性，前者比后者稳定。以优化构型为基础，计算两种加成产物的ＵＶ谱，计算所得「６，６」异构体的特征吸收与实验值相符，同时对「６，５」民构体ＵＶ谱进行理论预测，对电子跃迁进行了理论指认，并讨论了光谱的红移问题。
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| 关 键 词： | 富勒烯 分子结构 碳60 烷氧基衍生物 电子光谱 |
QUANTUM CHEMICAL STUDIES ON THE STRUCTURES AND SPECTRA OF C_(67)H_6O_2 |
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| Chen Zhongfang, Teng Qiwen, Wu Shi, Pan Yinming, Zhao Xuezhuang.QUANTUM CHEMICAL STUDIES ON THE STRUCTURES AND SPECTRA OF C_(67)H_6O_2[J].Acta Scientiarum Naturalium University Nankaiensis,1997,30(4):88-91. |
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| Authors: | Chen Zhongfang Teng Qiwen Wu Shi Pan Yinming Zhao Xuezhuang |
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| Abstract: | The INDO series methods have been used to study the structures for the two kinds of isomers which are 6, 6] and 6, 5]-addition of C67H6O2. It is indicated that both of them have Cs symmetry and the total energy of the former isomer is 0.9eV lower than that of the later. The electronic spectra for both isomers have been calculated based on the optimized geometries and the reason for red--shift of the spectra has been discussed. |
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| Keywords: | C_(67)H_6O_2 UV spectra INDO |
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