Zwijnenburg Martijn A, Cheng Ge, McDonald Tom O, Jelfs Kim E, Jiang Jia-Xing, Ren Shijie, Hasell Tom, Blanc Frédéric, Cooper Andrew I, Adams Dave J
Department of Chemistry, University College London , 20 Gordon Street, London WC1H 0AJ, U.K.
Macromolecules. 2013 Oct 8;46(19):7696-7704. doi: 10.1021/ma401311s. Epub 2013 Sep 16.
The photophysical properties of insoluble porous pyrene networks, which are central to their function, differ strongly from those of analogous soluble linear and branched polymers and dendrimers. This can be rationalized by the presence of strained closed rings in the networks. A combined experimental and computational approach was used to obtain atomic scale insight into the structure of amorphous conjugated microporous polymers. The optical absorption and fluorescence spectra of a series of pyrene-based materials were compared with theoretical time-dependent density functional theory predictions for model clusters. Comparison of computation and experiment sheds light on the probable structural chromophores in the various materials.
不溶性多孔芘网络的光物理性质是其功能的核心，与类似的可溶性线性和支化聚合物及树枝状聚合物有很大不同。这可以通过网络中存在的应变闭环来解释。采用实验与计算相结合的方法，以获得对非晶态共轭微孔聚合物结构的原子尺度洞察。将一系列芘基材料的光吸收和荧光光谱与模型簇的理论含时密度泛函理论预测进行了比较。计算与实验的比较揭示了各种材料中可能的结构发色团。
