采用拓扑共振能方法对富勒烯C36X(X=O,NH,S)开环结构中的所有可能的异构体及阳离子和阴离子芳香性进行了理论研究.计算结果表明,C36X的芳香性高于C36.C36X的阳离子因其共振能为负值而具有反芳香性.反之,C36X的阴离子因共振能为正值而具有芳香性和较高的稳定性.C36的D6h和D2d异构体中杂原子X插入在55键时得到的化合物最稳定.从理论上预测了C36X的负离子能形成稳定的金属富勒烯.对C36X的阳离子和阴离子的芳香性进行了解释. The topological resonance energy method was used to study all the possible isomers and the aromaticity of cation and anion in the ring-opening structure of fullerene C36X (X = O, NH, S) .The calculation results show that the aromaticity of C36X is high C36.C36X cations have anti-aromaticity due to their resonance energy negative, whereas the anions of C36X have aromaticity and high stability due to positive resonance energy.Changes in the D6h and D2d isomers of C36 Heteroatom X was the most stable compound when the bond was inserted at position 55. It was predicted theoretically that the anion of C36X could form a stable metal fullerene.The cation and anion aromaticity of C36X were explained.