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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (9): 841-846. 上一篇    下一篇

研究论文

C36CH2各种可能异构体芳香性的研究

阿布力克木•克热木   

  1. (新疆大学化学化工学院 乌鲁木齐 830046)
  • 投稿日期:2006-07-14 修回日期:2007-01-22 发布日期:2007-05-14
  • 通讯作者: 阿布力克木•克热木

Study on the Aromaticity of All Possible C36CH2 Isomers

Ablikim Kerim   

  1. (College of Chemistry and Chemical Engineering, Xinjiang University, Urumqi 830046)
  • Received:2006-07-14 Revised:2007-01-22 Published:2007-05-14
  • Contact: ABLIKIM•Kerim

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用键共振能和拓扑共振能方法对富勒烯C36CH2开环结构中的所有可能异构体及其阳离子和阴离子芳香性进行了研究. 计算结果表明, C36CH2异构体的稳定性与D6h和D2d异构体中各键的键共振能直接有关, 且CH2基团插入在5/5键时得到的异构体最稳定. C36CH2的阳离子因其共振能为负值而具有反芳香性. 反之, C36CH2阴离子因共振能为正值而具有较高的芳香性和稳定性. 从理论上预计C36CH2的高价阴离子具有很高的芳香性和稳定性.

关键词: 拓扑共振能方法, 键共振能, 芳香性, C36, C36CH2

Topological resonance energy (TRE) and bond resonance energy (BRE) methods were applied to all the open structure isomers (both cations and anions) of C36CH2 to investigate their aromaticity. The calculations show that stabilities of C36CH2 isomers are closely associated with the BRE of D6h and D2d cages. Among the D6h and D2d isomers of C36, the most stable isomers are those with the CH2 added to the 5-5 bond. C36CH2 cations have antiaromaticity with negative resonance energy, whereas C36CH2 anions have aromaticity with positive resonance energy. It was theoretically predicted that polyvalent anions of C36CH2 had high stability and aromaticity.

Key words: topological resonance energy method, bond resonance energy, aromaticity, C36, C36CH2