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采用拓扑共振能(Topological Resonance Energy,TRE)方法对硼和氮原子插入在C36(D6h)异构体后形成的异质富勒烯所有可能的异构体以及分子离子的芳香性进行了研究,分析了杂原子的取代位置和稳定性之间的关系,解释了各种异构体的相对稳定性。最后,用最小键共振能(Minimum Bond Resonance Energy,Min BRE)方法对C36(D6h)和C36BN分子离子的动力学稳定性进行了研究。研究结果表明,C36(D6h)和C36BN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C36(D6h)和C36BN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,C36(D6h)和C36BN各异构体在六价阴离子状态下不仅具有较高的芳香性而且也具有较高的动力学稳定性。
Topological Resonance Energy (TRE) method was used to study the aromaticity of all possible isomers and molecular ions of heterogeneous fullerenes formed after insertion of boron and nitrogen atoms in the C36 (D6h) isomer. The relationship between the substitution position and stability of heteroatoms was analyzed, and the relative stability of various isomers was explained. Finally, the kinetic stability of the C36 (D6h) and C36BN molecular ions was studied using the Minimum Bond Resonance Energy (Min BRE) method. The results show that C36 (D6h) and C36BN are predicted to be anti-aromatic due to the negative value of TRE in the neutral state. The results of the Min BRE method demonstrate that the kinetic instability of C36 (D6h) and C36BN is directly related to the higher anti-aromatics bonds in the molecule. The results of TRE and min BRE methods show that the isomers of C36 (D6h) and C36BN have higher aromaticity and higher kinetic stability under hexavalent anion condition.