| C36X(X=O,NH,S)各种可能异构体的芳香性研究 |
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| 引用本文： | 阿布力克木·克热木.C36X(X=O,NH,S)各种可能异构体的芳香性研究[J].高等学校化学学报,2006,27(3):488-493. |
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| 作者姓名： | 阿布力克木·克热木 |
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| 作者单位： | 新疆大学化学与化工学院,乌鲁木齐,830046 |
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| 基金项目： | 教育部留学回国人员科研启动基金 |
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| 摘 要： | 采用拓扑共振能方法对富勒烯C36X(X=O,NH,S)开环结构中的所有可能的异构体及阳离子和阴离子芳香性进行了理论研究. 计算结果表明,C36X的芳香性高于C36. C36X的阳离子因其共振能为负值而具有反芳香性. 反之,C36X的阴离子因共振能为正值而具有芳香性和较高的稳定性. C36的D6h和D2d异构体中杂原子X插入在5-5键时得到的化合物最稳定. 从理论上预测了C36X的负离子能形成稳定的金属富勒烯. 对C36X的阳离子和阴离子的芳香性进行了解释.
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| 关 键 词： | 拓扑共振能方法 富勒烯 C36 芳香性 |
| 文章编号： | 0251-0790（2006）03-0488-05 |
| 收稿时间： | 09 27 2005 12:00AM |
| 修稿时间： | 2005-09-27 |
Aromaticity of Various Possible Isomers of C36X(X=O,NH,S) |
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| Ablikim Kerim.Aromaticity of Various Possible Isomers of C36X(X=O,NH,S)[J].Chemical Research In Chinese Universities,2006,27(3):488-493. |
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| Authors: | Ablikim Kerim |
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| Institution: | College of Chemistry and Chemical Engineering,Xinjiang University, Urumqi 830046, China |
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| Abstract: | The topological resonance energy method was applied to all the open structure isomers(both cations and anions) of C_ 36X(XO, NH, S) to investigate their aromaticity. The calculation results show that: (1) the aromaticity of C_ 36X are higher than C_ 36. (2) The C_ 36X cations with negative resonance energies are predicted to be antiaromatic, whereas the C_ 36X anions with positive resonance energies possess aromatic character. (3) Among the D_ 6h and D_ 2d isomers of C_ 36, the most stable members are those with heteroatoms X added to the 5-5 bond. The possible way for preparing stable metallofullerenes from the anions of C_ 36X is discussed. The aromaticity of C_ 36X cations and anions are interpreted. |
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| Keywords: | Topological resonance energy method Fullerene C_ 36 Aromaticity |
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