梯型聚并苯分子宽度对体系稳定性和导电性能影响的理论研究

采用量子化学半经验ＭＮＤＯ、ＣＮＤＯ／２晶体轨道方法，对酚醛树脂的热裂解产物，即聚并苯不同分子宽度下的系列结构进行了探讨，指出了结构稳定性和电荷分布的变化规律。能带结构分析表明：该类分子具有较好的本征电导率，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一致。

Theory Study on the Effect of the Width of Ladder-shaped Polyacene to Systematic Stability and Conductive Property

he molecular structures of pyrolyzed products of phenol-formaldehyde resins,that is,the systems of different molecule widths of polyacene have been investigated by using quantum chemistry semiempirical MNDO,CNDO/2-CO methods,the changing regularities of structural stability and charge distribution are pointed out.The analyses of energy band structure indicates:this series of molecues have high intrinsical conductivity, the energy gaps will become smaller, intrinsical conductivities increase when the quasi-one dimention system widens towards two-dimention,which is consistent with the experimental results of polymerization degree and electrical conductivity increase with the increase of pyrolyzed temperature.