Exciton trapping in π-conjugated materials:: A quantum-chemistry-based protocol applied to perylene bisimide dye aggregates
Exciton trapping in π-conjugated materials:: A quantum-chemistry-based protocol applied to perylene bisimide dye aggregates
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DOI：
10.1021/ja804331b
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发表时间：
2008-10-01
影响因子：
15
通讯作者：
Engels, Bernd
中科院分区：
文献类型：
--
作者：
Fink, Reinhold F.;Seibt, Joachim;Engels, Bernd
要了解聚合体的荧光行为和相关材料的性质，需要了解聚合体的激发态结构和动力学。一种基于量子化学的方法提供了对荧光光谱的定量和定性的洞察，该方法已被应用于二亚胺二聚体，并与测量的荧光光谱提供了很好的一致性。色散和偶极-偶极相互作用都决定了生色团在二聚体的基态和激发态中的优先相对排列。发现了一种激子捕获机制，这种机制可能会限制二酰亚胺和其他染料材料的能量转移性能。
Access to excited-state structures and dynamics of pi-chromophor aggregates is needed to understand their fluorescence behavior and the properties of related materials. A quantum-chemistry-based protocol that provides quantitative and qualitative insight into fluorescence spectra has been applied to perylene bisimide dimers and provides excellent agreement with measured fluorescence spectra. Both dispersion and dipol-dipole interactions determine the preferred relative arrangements of the chromophores in ground and excited states of the dimer. An exciton trappping mechanism is identified, which may limit the energy transfer properties of perylene bisimide and other dye materials.