界面构象对共聚物-(PPP)_m-(PT)_n-光学性质的影响

The Influence of the Interfacial Conformation to the Optical Properties in Copolymer-(PPP)_m-(PT)_n-

采用半经验的AM1方法研究了共聚物-(PPP)m-(PT)n-中性态和带电态的稳定构型,中性态下界面处的扭转角为25°时构型最稳定,带电态下界面处的扭转角为0°时构型最稳定.在AM1优化的基础上采用ZINDO方法研究共聚物界面处构象的改变对其光吸收性质的影响,计算发现共聚物-(PPP)m-(PT)n-的电子光吸收谱将依赖于界面处扭转角的变化,扭转角从0°到90°变化时,中性态下第一、二、三激发跃迁能随扭转角的增加而增加,而且随分子链长的变短和含苯环比例的增大,此种变化趋势越显著;在掺杂两个电荷的情况下,第一、二、三激发跃迁能随扭转角的增加而减小.

The stable conformation of copolymer-(PPP)m-(PT)n-was analyzed by the semiempirical AM1 method in both the neutral and charged states.The results show that the torsional angle of the interface of the most stable conformation was 25° in the neutral state and 0° in the charged state.On the basis of the AM1 geometries,the effect of conformational changes of the copolymer in the interface on the optical properties was investigated by means of semiempirical ZINDO method in details.It is found that the absorption...