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

Chem. J. Chinese Universities

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

Ablikim Kerim^*, CHEN Jia-Li, Ablimit Abdukadir

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

Abstract

Abstract:

Topological Resonance Energy(TRE) and Percentage Topological Resonance Energy(%TRE) methods were applied to all the boron- or nitrogen-fullerene C_20-2nX_2n(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

CLC Number:

O641

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Ablikim Kerim^*, CHEN Jia-Li, Ablimit Abdukadir. Debate on the Aromaticity of Boron- or Nitrogen-Doped Fullerene C₂₀[J]. Chem. J. Chinese Universities, doi: .

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

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