（C_6Me_6）_2Fe·PCNP_2类化合物的导电模型

CONDUCTIVE MODEL OF (C_6Me6)_2Fe·PCNP_2 AND (1, 3, 5-Me_3C_6H_3)_2Fe·PCNP_2

用ＣＮＤＯ／２Ｍ方法计算了（Ｃ６Ｍｅ６）２Ｆｅ·ＰＣＮＰ２和（１，３，５－Ｍｅ３Ｃ６Ｈ３）２Ｆｅ·ＰＣＮＰ２有机导体分子的电荷密度、键级等量子化学参数．计算表明，（Ｃ６Ｍｅ６）２Ｆｅ·ＰＣＮＰ２分子中两个苯环骨架Ｃ原子和Ｆｅ所带的电荷密度分别大于（１，３，５－Ｍｅ３Ｃ６Ｈ３）万Ｆｅ·ＰＣＮＰ２分子的．负电荷集中于两端的五氰基烯两基阴离子的氮原子上，在此基础上，建立了“净电荷导线模型”，并用此模型阐明了这类有机导体导电性能的差异．

The charge densities and the bond orders of (C6Me6)2Fe·PCNP2 and (1, 3,5Me3C6H3)2Fe·PCNP2 were calculated by means of CNDO/2M method. It is found that theelectronic densities of benzene rings and iron in (C6Me6)2Fe·PCNP2 are larger than the benzene rings' and iron's in (1, 3, 5-Me3C6H3)2Fe·PCNP2. We set up'the model of Net charge conducting wire'. The difference of the electroconductivities for two compounds was explained with our model.