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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.
The aromaticity of boron and nitrogen-doped fullerene C20 was investigated by using Topological Resonance Energy (TRE) and Percent Topology Resonance Energy (% TRE), and compared with the results of NICS The results show that only C16N4, C14N6 and C12N8 have aromaticity in C20-2nX2n (X = B, N; n = 1,2,3,4), while other compounds have anti-aromaticity, which is in agreement with NICS method The results of the inconsistencies in the predictions of the NICS criterion and the TRE method for the determination of the aromaticity of C20 and C20-2nX2n (B, N; n = 1,2,3,4) were discussed and their causes were discussed , Predicts that the prediction of the aromaticity of these compounds with the NICS criterion and the 2 (n + 1) 2 rule is not reliable.