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用键共振能(BRE)和拓扑共振能(TRE)方法,对由从富勒烯C_(40)(D_(5d))产生的富勒烯氢化物C_(40)H_2H所有可能异构体的芳香性进行了研究。研究了氢原子加成位置和芳香性之间的关系。计算结果表明,氢原子的加成位置与C_(40)(D_(5d))中各键的键共振能直接有关。在C_(40)(D_(5d))中C3类碳原子具有最大的反应活性。大部分C_(40)H_2异构体的芳香性高于C_(40)。用拓扑共振能方法得到的C_(40)H_2异构体的稳定性顺序与AM1和PM3半经验方法得到的稳定性顺序是一致的,用键共振能和拓扑共振能方法同样地能预测富勒烯氢化物的稳定性。
All possible isomers of fullerene hydride C_ (40) H_2H produced from fullerene C_ (40) (D_ (5d)) were synthesized by the bond resonance energy (BRE) and topological resonance energy (TRE) Aromaticity was studied. The relationship between the hydrogen atom addition position and aromaticity was studied. The calculation results show that the addition position of hydrogen atoms is directly related to the bond resonance energy of each bond in C_ (40) (D_ (5d)). In C_ (40) (D_ (5d)), C_3 has the highest reactivity. The aromaticity of most C_ (40) H_2 isomers is higher than that of C_ (40). The order of stability of the C_ (40) H_2 isomer obtained by the topological resonance energy method is consistent with that obtained by the semi-empirical method of AM1 and PM3. Using the bond resonance energy and the topological resonance energy method, The stability of the olefin hydride.