摘要
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 the positional isomers of C57X3 and C56X4 (X = B、 N、 P), 234 molecules in all, have been computed on a 5 8 6 micro-computer by means of CNDO/2 method. C17B3(1, 2,9), C57N3(1, 2,9), C57P3(1, 2,9), C56B4(1, 2, 9, 8), C56N4(1, 2, 9,12) and C56P4(1, 2, 9, 12) are the most stable among their positional isomers respectively. The most stable positional isomers of C57X3 and C56X4 (X=B、N、P) are less stable than C60 and they are more easily oxidized or reduced than C60. In the most stable positional isomers of them, the charge densities of C atoms separated from the heteroatom by one or two bonds evidently increase or decrease, thus facilitating their electrophilic or nucleophilic reactivities. The tensities of bonds between heteroatoms and heteroatoms, heteroatoms and C atoms, become weaker; the tensities of bonds between C atoms and C atoms near the heteroatoms become weaker or stronger, for the WIBERG ORDERS of the bonds are less or greater than those in C60.
