摘要
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 isomers of C60, C59X1 and C58X2 (X=B, N, P), 73 molecules in all, have,by means ofCNDO/2 method, been computed on a 586 micro-computer. C58B2(1, 9) and C58N2 (1, 9) arerespectively the most stable of all the 23 positional isomers of C58B, and C58N2, But as for C58P2,Cs8p2(1, 2) is the most stable. C59X1 and C58X2 (X=B, N, P) are less stable than C60 and theyare more easily oxidized or reduced than C60. In the molecules of C59X1 and C58X2, the electronicdensities of the C atoms seperated from the heteroatom by one, two or three bonds evidently increase or decrease, thus facilitating their electro-philic or nucleophilic reactivity, the tensities ofthe bonds near the heteroatoms become stronger or weaker, for the Wiberg orders of the bondsare greater or less than those in C60
