| 芳香杂环聚合物紫外-可见光谱性质的理论研究 |
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| 引用本文： | 冯东东,庄启昕,吴平平,韩哲文. 芳香杂环聚合物紫外-可见光谱性质的理论研究[J]. 高等学校化学学报, 2005, 26(3): 522-526 |
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| 作者姓名： | 冯东东 庄启昕 吴平平 韩哲文 |
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| 作者单位： | 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 |
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| 基金项目： | 国家高技术研究发展计划(863计划);上海市学科建设项目 |
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| 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.
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| 关 键 词： | 芳香杂环聚合物 量子化学 紫外-可见光谱 |
| 文章编号： | 0251-0790(2005)03-0522-05 |
| 收稿时间： | 2004-03-30 |
A Theoretical Study of UV-Vis Absorption Spectra of Heterocyclic Aromatic Polymers |
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| FENG Dong-Dong,ZHUANG Qi-Xin,WU Ping-ping,HAN Zhe-Wen. A Theoretical Study of UV-Vis Absorption Spectra of Heterocyclic Aromatic Polymers[J]. Chemical Research In Chinese Universities, 2005, 26(3): 522-526 |
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| Authors: | FENG Dong-Dong ZHUANG Qi-Xin WU Ping-ping HAN Zhe-Wen |
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| Affiliation: | Key Laboratory for Ultrafine Materials of Ministry of Education, School of Materials Science and Engineering, East China University of Science and Technology, Shanghai 200237, China |
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| 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. |
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| Keywords: | Heterocyclic aromatic polymers Quantum chemistry UV-Vis spectrum |
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