CAJ | 학술논문

用拓扑共振能(TRE)和百分拓扑共振能(%TRE)方法，对由富勒烯C28(Td)产生的C26BN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C26BN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C28(Td)和C26BN分子离子的动力学稳定性进行了研究。研究结果表明C28(Td)和C26BN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C28(Td)和C26BN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，C284-和C26BN4-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。
용탁복공진능(TRE)화백분탁복공진능(%TRE)방법，대유부륵희C28(Td)산생적C26BN각충가능이구체화타문음리자적방향성진행료연구。탐토료C26BN이구체은정성여잡원자취대위치간적관계。최후，용최소건공진능(min BRE)방법대C28(Td)화C26BN분자리자적동역학은정성진행료연구。연구결과표명C28(Td)화C26BN재중성상태하，인TRE위부치피예측위구유반방향성。Min BRE 방법연구결과증명료C28(Td)화C26BN적동역학불은정성여분자중구유교고반방향성건직접유관。TRE화min BRE방법연구결과표명，C284-화C26BN4-각이구체불부구유교고적방향성이차야유교고적동역학은정성。
The aromaticity of all possible isomers and their molecular ions of heterofullerene C26BN formed on the initial C28 cage of Td symmetry have been systematically investigated by the topological resonance energy (TRE) and percentage topological resonance energy (%TRE) methods. The relationships between the stabilities of the C26BN isomers and the sites where boron or nitrogen atoms dope at the C28 cage have been discussed. The kinetic stability of C28(Td), C26BN isomers and their molecular ions were examined by the minimum bond resonance energy (min BRE) model. The min BRE model results show that kinetic instability of these compounds are closely related to the existence of highly reactive substructures in the molecule. Both the TRE and min BRE results show that the C284-and C26BN4-isomers were found to not only have aromaticity but also have large kinetic stability.