摘要
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.
出处
《武汉大学学报(自然科学版)》
CSCD
1996年第2期146-150,共5页
Journal of Wuhan University(Natural Science Edition)
基金
国家自然科学基金
关键词
净电荷
键级
导电模型
有机化合物
有机导体
C_6Me_6)_2Fe·PCNP_2
(1, 3, 5-Me_3C_6H_3)_2Fe·PCNP_2
bond order
electronic density
conductive model