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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.