【摘要】 在 AM1方法优化构型的基础上 ,用 ZINDO/ CI方法计算了系列芳香杂环聚合物的紫外 -可见光谱 ,探索分子结构与其光学性质之间的关系 .理论计算结果表明 ,模型化合物 ABPBO,PBO,PBOV和 PBODV的紫外 -可见光谱最大吸收波长 (λmax)依次增加 ,且相应吸收强度与分子链共轭长度相关 .根据线性递变规律推导的理论 λmax值与其实验值 (薄膜干态紫外吸收 )符合得较好 .由于质子化效应等环境因素 ,溶液中测量值较理论值和薄膜紫外吸收偏大 .更多还原

【Abstract】 The UV-Vis absorption spectra of some heterocyclic aromatic polymers were investigated with a combined theoretical and experimental approach. Geometry optimizations are performed with the semiempirical Austin Model(AM1) on PBZ(polybenzazole) oligomers with increasing chain length. Then the optical absorption spectra are simulated theoretically by using Zerner`s intermediate neglect of differential overlap method(ZINDO), coupled to single configuration interaction(CI). The corresponding experimental spectra are recorded in MSA solution. The comparison of the observed and the calculated absorption spectra of PBZ show a deviation due to the effect of environment.更多还原