【摘要】 采用量子化学半经验ＭＮＤＯ、ＣＮＤＯ／２ 晶体轨道方法，对聚并吡啶分子结构进行探讨，找出了结构稳定性和电子性质的变化规律．能带结构分析表明：分子的准一维体系向二维拓宽，将使能隙趋于变小，本征电导率增加．此与裂解温度高则聚合度和电导率相应增加的实验结果相一致．更多还原

【Abstract】 The molecular structures of polypyridinopyridine(PPyPy)series have been investigated by using quantum chemistry semiempirical MNDO,CNDO/2 CO methods.The relationship between structural stability and electronic properties was investigated.The analyses of the energy band structures indicate that the energy gaps will increase when the quasi one dimentional(1D)series of PPyPy molecule widen toward two dimention(2D),which is consistent with the experimental results that polymerization degree(PD)and electrical conductivity increase with the increasing of pyrolytic temperature.更多还原