文献类型：期刊文献

中文题名：分子间相互作用对芳杂环聚合物PBO光谱性能影响的理论研究

英文题名：Theoretical Studies of the Influence of Intermolecular Interactions on the Photophysical Properties of Poly(p-phenylene-2,6-benzobisoxazole)(PBO)

作者：庄启昕[1];冯东东[2];吴平平[1];韩哲文[1]

机构：[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;[2]上海三爱富新材料股份有限公司,上海200241

年份：2007

卷号：33

期号：2

起止页码：205

中文期刊名：华东理工大学学报（自然科学版）

外文期刊名：Journal of East China University of Science and Technology

收录：CSTPCD;;EI(收录号：20072210628427);Scopus;北大核心:【北大核心2004】；CSCD:【CSCD2011_2012】；

基金：上海市重点学科建设项目资助

语种：中文

中文关键词：量子化学;光物理性能;芳杂环聚合物

外文关键词：quantum chemistry; photo-physical properties; heterocyclic aromatic polymers

摘要：采用量子化学计算方法AM1-ZINDO/CI对芳杂环聚合物PBO的光物理性能进行研究。结果表明:PBO分子链共轭平面结构间的面面相互作用,影响到前沿分子轨道的电子跃迁方式,从而导致聚集态电子光谱相对于理论单分子链存在红移现象。由含3个单元的PBO聚集态分子模型模拟计算显示,PBO分子链共轭平面结构间的面面相互作用使得电子光谱最大吸收峰由383.06 nm红移至407.19 nm。结合同系线性规律,推导出PBO聚合物聚集态的电子光谱最大吸收峰为425.33 nm,从本征结构上解释了PBO聚集态电子光谱的光谱性质。
The photo-physical properties of hetero-aromatic poly（p-phenylene-2, 6-benzobisoxazole） （PBO） were studied by a quantum chemistry calculation method AM1-ZINDO/CI. The interracial action between two conjugated planar structures of the PBO molecules affected the transition of the electrons on the fronted molecular orbit, resulting in a red shift in the electronic spectrum of the aggregated polymer compared to that of the theoretical mono-molecular chain. The analog computation of the PBO congeries molecular model, which is composed of three repeated units, shows that the interracial action between two conjugated planar structures of the PBO molecules makes the maximum absorption-peak of electronic spectrum a red shift from 383. 06 nm to 407. 19 nm. Based on the homologous linear rule, the maximum absorption-peak of the electronic spectrum of the PBO molecule is deduced to the 425.33 nm. The spectrum characteristic of the electronic spectrum of the PBO congeries is explained from its intrinsic structure.