高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

硼/氮掺杂富勒烯C20芳香性的争论

阿布力克木·克热木, 陈佳丽, 阿布力米提·阿布都卡德尔   

  1. 新疆大学化学化工学院, 乌鲁木齐 830046
  • 收稿日期:2007-11-22 修回日期:1900-01-01 出版日期:2008-09-10 发布日期:2008-09-10
  • 通讯作者: 阿布力克木·克热木

Debate on the Aromaticity of Boron- or Nitrogen-Doped Fullerene C20

Ablikim Kerim*, CHEN Jia-Li, Ablimit Abdukadir   

  1. College of Chemistry and Chemical Engineering, Xinjiang University,Urumqi 830046, China
  • Received:2007-11-22 Revised:1900-01-01 Online:2008-09-10 Published:2008-09-10
  • Contact: Ablikim Kerim

PDF (PC)

摘要： 用拓扑共振能(TRE)和百分拓扑共振能(%TRE)方法对硼和氮掺杂富勒烯C20的芳香性进行了研究, 并与核独立化学位移(NICS)方法的结果进行了比较. 研究结果表明, 在C20-2nX2n(X=B, N; n=1,2,3,4)中只有C16N4, C14N6和C12N8具有芳香性, 而其它化合物都具有反芳香性. 这与NICS方法的预测结果不一致. 对NICS判据和TRE方法对C20和C20-2nX2n(B, N; n=1,2,3,4)的芳香性进行判断时所得出的不一致结果及其原因进行了讨论, 认为用NICS判据和2(n+1)2规则对这些化合物芳香性的预测是不可靠的.

关键词: 芳香性, 富勒烯, 拓扑共振能, 核独立化学位移, C20

Abstract:

Topological Resonance Energy(TRE) and Percentage Topological Resonance Energy(%TRE) methods were applied to all the boron- or nitrogen-fullerene C20-2nX2n(X=B, N; n=1,2,3,4) isomers to investigate their aromaticity and compared with the Nucleus Independent Chemical Shift(NICS) values. Our calculation results show that only C16N4,C14N6 and C12N8 isomers have aromaticity and others are antiaromatic. These results are not in agreement with the prediction of NICS. NICS values and 2(n+1)2 rule are not suitable for predicting the aromaticity for these compounds. Finally, the reason of the different results caused by the TRE method and NICS value are discussed.

Key words: Aromaticity, Fullerene, Topological Resonance Energy(TRE), Nucleus Independent Chemical Shift(NICS), C20

中图分类号: 

TrendMD: