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用拓扑共振能(TRE)和百分拓扑共振能(%TRE)方法,对由富勒烯C_(28)(T_d)产生的C_(26)BN各种可能异构体和它们阴离子的芳香性进行了研究。探讨了C_(26)BN异构体稳定性与杂原子取代位置间的关系。最后,用最小键共振能(min BRE)方法对C_(28)(T_d)和C_(26)BN分子离子的动力学稳定性进行了研究。研究结果表明C_(28)(T_d)和C_(26)BN在中性状态下,因TRE为负值被预测为具有反芳香性。Min BRE方法研究结果证明了C_(28)(T_d)和C_(26)BN的动力学不稳定性与分子中具有较高反芳香性键直接有关。TRE和min BRE方法研究结果表明,C_(28)~(4-)和C_(26)BN~(4-)各异构体不仅具有较高的芳香性而且也有较高的动力学稳定性。
The aromaticity of various possible isomers of C 26 BN and fullerenes induced by fullerene C 28 Td was investigated by using topological resonance energy (TRE) and percent topological resonance energy (% TRE) Were studied. The relationship between the stability of C_ (26) BN isomer and the substitution position of heteroatoms was discussed. Finally, the kinetic stability of the ions C_ (28) (T_d) and C_ (26) BN were investigated by Min BRE method. The results show that C_ (28) (T_d) and C_ (26) BN are predicted to be anti-aromatic due to the negative value of TRE in the neutral state. The results of Min BRE method prove that the kinetic instability of C_ (28) (T_d) and C_ (26) BN are directly related to the higher antiaromatic bond in the molecule. The results of TRE and min BRE methods showed that the isomers of C_ (28) ~ (4-) and C_ (26) BN ~ (4-) not only have higher aromaticity but also higher kinetic stability.