异质富勒烯C<sub>26</sub>N<sub>4</sub>的芳香性和动力学稳定性研究

Abstract

采用拓扑共振能(Topological Resonance Energy, TRE)方法对氮原子插入在C30(D5h)异构体后形成的异质富勒烯的芳香性进行了研究，分析了氮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C30(D5h)和C26N4的动力学稳定性进行了研究。研究结果表明，C30(D5h)在中性状态下，因TRE为负值具有反芳香性，C24N4所有异构体TRE为正值具有芳香性。Min BRE方法研究结果证明了C30(D5h)和C26N4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，C26N4各异构体在二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。 The aromaticity of heterofullerene C26N4 formed on the initial C30 cage of D5h symmetry have been systematically investigated by the topological resonance energy (TRE). The relationships between the stabilities of the C26N4 isomers and the sites where nitrogen atoms dope at the C30 cage have been discussed. The kinetic stability of C30(D5h), C26N4 isomers 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 C24N2-4 isomers were found to not only have aromaticity but also have large kinetic stability.