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用 CNDO／2方法在 586微机上计算了 C57X3C56X4（X=B、N、P）的 234个位置异构体的电子结构。在C57X3（X=B、N、P）位置异构体中，C57X3（1，2，9）（X=B、N、P）分别是最稳定的。对于C56X4（X=B、N、P）位置异构体，C56B4（1，2，9，8），C56N4（1，2，9，12）和C56P4（1，2，9，12）分别是最稳定的，但稳定性都比C60差。其氧化或还原性都比 C60好，将它们和 C60比较，与 X相距一个或两个键的 C原子电荷密度增加或减少较多，其余电或亲核反应性增加；X与 X，X与 C原子之间 Wiberg Order都减少较多，其键的强度削弱；邻近杂原子的 C与 C原子之间 Wiberg Order减少或增加很少，其键的强度稍有削弱或增强。
The electronic structures of 234 positional isomers of C57X3C56X4 (X = B, N, P) were calculated on a 586 microcomputer using the CNDO / 2 method. C57X3 (1, 2, 9) (X = B, N, P) is the most stable among the C57X3 (X = B, N, P) regioisomers. C56B4 (1, 2, 9, 8), C56N4 (1, 2,9,12) and C56P4 (1,2,9,12) for the C56X4 (X = B, N, P) The most stable, but the stability is worse than the C60. Their oxidation or reduction is better than C60, comparing them with C60, the charge density of C atom of one or two bonds away from X increases or decreases more, and the remaining electricity or nucleophilic reactivity increases; X and X, X and C The Wiberg orders decrease more between the atoms, and the bond strength is weakened. The Wiberg Order decrease or increase little between the C and C atoms of adjacent heteroatoms, and the bond strength is slightly weakened or strengthened.