| Structure and Aromaticity of AlCO-substituted Semibullvalene |
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| 作者姓名： | YAO Wen-Zhi WU Hai-Shun |
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| 作者单位： | Chemistry and Material Science Institute，Shanxi Normal University，Linfen 041004，China |
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| 摘 要： | The structures, energies and aromaticity (the nuclear-independent chemical shifts, NICS) of AlCO-substituted semibullvalenes were investigated at the B3LYP/6-311+G** level. Similar to BCO-substituted analogues, 2,6]-AlCO-semibullvalene is neutral bishomoaromatic. The NICS values reveal that the aromaticity of AlCO-substituted structures is smaller than that of BCO analogues.
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| 关 键 词： | 二维傅里叶变换 芳香族化合物 铝酸盐 取代 |
| 收稿时间： | 2006-11-17 |
| 修稿时间： | 2007-02-08 |
Structure and Aromaticity of AlCO-substituted Semibullvalene |
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| YAO Wen-Zhi WU Hai-Shun.Structure and Aromaticity of AlCO-substituted Semibullvalene[J].Chinese Journal of Structural Chemistry,2007,26(8):897-901. |
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| Authors: | YAO Wen-Zhi WU Hai-Shun |
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| Abstract: | The structures, energies and aromaticity (the nuclear-independent chemical shifts,NICS) of AlCO-substituted semibullvalenes were investigated at the B3LYP/6-311 G** level.Similar to BCO-substituted analogues, 2,6]-AlCO-semibullvalene is neutral bishomoaromatic.The NICS values reveal that the aromaticity of AlCO-substituted structures is smaller than that of BCO analogues. |
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| Keywords: | DFT semibullvalene AlCO aromaticity Aromaticity values neutral Similar analogues level NICS chemical shifts aromaticity structures |
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