| Semi-Empirical and DFT Studies on Structures and Spectra for C78（CH2）2 |
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| 引用本文： | 吴师 滕启文 陈思聪. Semi-Empirical and DFT Studies on Structures and Spectra for C78（CH2）2[J]. 中国化学, 2007, 25(2): 149-153. DOI: 10.1002/cjoc.200790030 |
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| 作者姓名： | 吴师 滕启文 陈思聪 |
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| 作者单位： | [1]Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang 310027, China [2]Department of Biomedicine-Engineering, Zhejiang University, Hangzhou, Zhejiang 310027, China |
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| 摘 要： | Eighteen possible isomers of C78（CH2）2 weTe investigated by the INDO method. It was indicated that the most stable isomer was 42,43,62,63-C78（CH2）2, where the -CH2 groups were added to the 6/6 bonds located at the same hexagon passed by the longest axis of C78 （C2v）, to form cyclopropane structures. Based on the most stable four geometries of C78（CH2）2 optimized at B3LYP/3-21G level, the first absorptions in the electronic spectra calculated with the INDO/CIS method and the IR frequencies of the C-C bonds on the carbon cage computed using the AM1 method were blue-shifted compared with those of C78 （C2v） because of the bigger LUMO-HOMO energy gap and the less conjugated carbon cage after the addition. The chemical shifts of ^13C NMR for the carbon atoms on the added bonds calculated at B3LYP/3-21G level were moved upfield thanks to the conversion from sp^2-C to sp^3-C.
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| 关 键 词： | 环丙烷 衍生物 化学反应 光电子光谱分析 吸收作用 碳原子 |
| 修稿时间： | 2006-05-232006-10-17 |
Semi‐Empirical and DFT Studies on Structures and Spectra for C78(CH2)2 |
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| WU, Shi TENG, Qi-Wen CHEN, Si-Cong. Semi‐Empirical and DFT Studies on Structures and Spectra for C78(CH2)2[J]. Chinese Journal of Chemistry, 2007, 25(2): 149-153. DOI: 10.1002/cjoc.200790030 |
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| Authors: | WU Shi TENG Qi-Wen CHEN Si-Cong |
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| Affiliation: | 1Department of Chemistry, Zhejiang University, Hangzhou, Zhejiang 310027, China;2Department of Biomedicine-Engineering, Zhejiang University, Hangzhou, Zhejiang 310027, China |
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| Abstract: | Eighteen possible isomers of C78(CH2)2 were investigated by the INDO method. It was indicated that the most stable isomer was 42,43,62,63‐C78(CH2)2, where the –CH2 groups were added to the 6/6 bonds located at the same hexagon passed by the longest axis of C78 (C2v), to form cyclopropane structures. Based on the most stable four geometries of C78(CH2)2 optimized at B3LYP/3‐21G level, the first absorptions in the electronic spectra calculated with the INDO/CIS method and the IR frequencies of the C–C bonds on the carbon cage computed using the AM1 method were blue‐shifted compared with those of C78 (C2v) because of the bigger LUMO‐HOMO energy gap and the less conjugated carbon cage after the addition. The chemical shifts of 13C NMR for the carbon atoms on the added bonds calculated at B3LYP/3‐21G level were moved upfield thanks to the conversion from sp2‐C to sp3‐C. |
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| Keywords: | C78(CH2)2 electronic spectra IR spectra NMR spectra B3LYP/3‐21G |
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