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用CNDO／2方法在586微机上计算了C60，C59X1和C58X2（X=B、N、P）的23种位置异构体共73个分子的电子结构。在C58X2的23种位置异构体中C58B2（1，9），C58N2（1，9）和C58P2（1，2）分别是最稳定的。C59X1和的稳定性都比C60差，氧化或还原都比C60容易。在C59X1和分子中与杂原子相距1个、2个或3个键的C原子的电荷密度比C60分子的增加或减少较多，其亲电或亲核反应能力增强；与杂原子直接相连的键或挪巨1个、2个、3个键的2个C原子间WibergOrder比C60分子增加或减少较多，其键的强度增强或减弱。
The electronic structures of 73 molecules of 23 positional isomers of C60, C59X1 and C58X2 (X = B, N, P) were calculated on a 586 microcomputer using the CNDO / 2 method. C58B2 (1,9), C58N2 (1,9) and C58P2 (1,2) were the most stable among 23 positional isomers of C58X2, respectively. C59X1 and stability are worse than C60, oxidation or reduction than C60 easy. In C59X1 and molecules and heteroatoms 1, 2 or 3 bond C atom charge density than C60 molecules increase or decrease more, its electrophilic or nucleophilic reaction ability; and heteroatoms directly linked to the bond Or move one, two, three keys between two C atoms WibergOrder more than C60 molecules increase or decrease more, the bond strength increases or decreases.