| Studies on the Electronic Structures and Spectra of C78（CH2）3 |
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| 引用本文： | TENG Qi-Wena① WU Shia CHEN Si-Congb a.Studies on the Electronic Structures and Spectra of C78（CH2）3[J].结构化学,2007,26(3):314-320. |
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| 作者姓名： | TENG Qi-Wena① WU Shia CHEN Si-Congb a |
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| 作者单位： | TENG Qi-Wena① WU Shia CHEN Si-Congb a (Department of Chemistry，Zhejiang University，Hangzhou 310027，China) b (Department of Biomedicine-engineering，Zhejiang University，Hangzhou 310027，China) |
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| 摘 要： | The structures and spectra of 20 possible isomers of C78(CH2)3 have been studied by using AM1,INDO/CIS and DFT methods. The results show that the most stable isomer is 1,2,3,4,5,6-C78(CH2)3 (A) with annulene structures,where three -CH2 groups are added to the 6/6 bonds located at the same hexagon passed by the shortest axis of C78 (C2v). Compared with that of C78 (C2v),the first absorption in the electronic spectrum of C78(CH2)3 (A) is blue-shifted because of its wider LUMO-HOMO energy gap. While the IR frequencies of the C–C bonds on the carbon cage are red-shifted owing to the formation of annulene structures and the extension of the conjugated system. The chemical shifts of the carbon atoms in 13C NMR spectra are moved upfield upon the addition.
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| 关 键 词： | 异构体 富勒烯 C78（CH2）3 光谱 电子结构 |
Studies on the Electronic Structures and Spectra of C78(CH2)3 |
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| TENG Qi-Wen,WU Shi,CHEN Si-Cong.Studies on the Electronic Structures and Spectra of C78(CH2)3[J].Chinese Journal of Structural Chemistry,2007,26(3):314-320. |
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| Authors: | TENG Qi-Wen WU Shi CHEN Si-Cong |
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| Institution: | 1. Department ofChemistry, Zhejiang University, Hangzhou 310027, China
2. Department of Biomedicine-engineering, Zhe jiang University, Hangzhou 310027, China |
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| Abstract: | The structures and spectra of 20 possible isomers of C78(CH2)3 have been studied by using AM1, INDO/CIS and DFT methods. The results show that the most stable isomer is 1,2,3,4,5,6-C78(CH2)3 (A) with annulene structures, where three -CH2 groups are added to the 6/6bonds located at the same hexagon passed by the shortest axis of C78(C2v). Compared with that of C78(C2v), the first absorption in the electronic spectrum of C78(CH2)3 (A) is blue-shifted because of its wider LUMO-HOMO energy gap. While the IR frequencies of the C-C bonds on the carbon cage are red-shifted owing to the formation of annulene structures and the extension of the conjugated system. The chemical shifts of the carbon atoms in 13C NMR spectra are moved upfield upon the addition. |
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| Keywords: | C78(CH2)3 DFT electronic spectra IR spectra NMR spectra Spectra Electronic Structures chemical shifts atoms NMR spectra addition carbon cage formation extension system energy gap absorption electronic spectrum shortest axis groups results show stable |
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