物理化学学报 >> 2005, Vol. 21 >> Issue (01): 16-21.doi: 10.3866/PKU.WHXB20050104

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PBO聚合物紫外吸收光谱中环境因素影响的理论研究

冯东东;庄启昕;吴平平;韩哲文   

  1. 华东理工大学材料科学与工程学院,超细材料制备与应用教育部重点实验室,上海　200237
  • 收稿日期:2004-06-29 修回日期:2004-08-12 发布日期:2005-01-15
  • 通讯作者: 韩哲文 E-mail:zhwhan@ecust.cn

Theoretical Study of the Environment Effects on the Absorption Spectra of PBO Polymer

FENG Dong-Dong;ZHUANG Qi-Xin;WU Ping-Ping;HAN Zhe-Wen   

  1. Key Laboratory for Ultrafine Materials of Ministry of Education, School of Materials Science and Engineering, East China University of Science and Technology, Shanghai　200237
  • Received:2004-06-29 Revised:2004-08-12 Published:2005-01-15
  • Contact: HAN Zhe-Wen E-mail:zhwhan@ecust.cn

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摘要： 芳杂环液晶高分子聚对亚苯基苯并二噁唑（PBO, poly(p-phenylene-2,6- benzobisoxazole)）的共轭平面结构赋予其光电性能而备受关注.实验结果表明其光电性能受其所处环境状态影响. 通过量子化学计算研究发现,PBO无论固态还是溶液状态的最大紫外吸收均较其本征值有所红移.对PBO二聚体模型以及其在强质子酸中所具有的质子化形态模型的紫外吸收光谱计算模拟的结果表明,PBO聚集态时的分子间相互作用,以及溶液中质子化效应均导致红移.质子化模型所得紫外吸收光谱能很好地阐释溶液中具有精细结构实测的紫外吸收光谱.

关键词: PBO, 量子化学计算, 紫外吸收光谱, 质子化效应

Abstract: The absorption optical spectra of poly(p-phenylene-2,6-benzo bisoxazole) (PBO) in MSA(methanesulfonic acid) solution was similar with that in film. The UV spectra of the polymers were red-shifted from the theoretical UV spectra calculated with AM/ZINDO-CI. The results of quantum calculation on the model of protonated PBO and the aggregation PBO indicated that the red-shift were attributed to the effects of protonation or intermolecular interactions. The absorption spectrum of protonated PBO calculated with AM1/ZINDO accorded with the experimental optical absorption of PBO in MSA solution.

Key words: PBO, Quantum chemistry calculation, UV spectra, Protonation effect