Optical Properties of H-Bonded Heterotriangulene Supramolecular Polymers: Charge-Transfer Excitations Matter,The Journal of Physical Chemistry Letters

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Optical Properties of H-Bonded Heterotriangulene Supramolecular Polymers: Charge-Transfer Excitations Matter
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2024-07-25 , DOI: 10.1021/acs.jpclett.4c01520
Jesús Cerdá ₁ , Enrique Ortí ₂ , David Beljonne ₁ , Juan Aragó ₂

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H-bonded N-heterotriangulene (NHT) supramolecular polymers offer a nice playground to explore the nature and dynamics of electronic excitations in low-dimensional organic nanostructures. Here, we report on a comprehensive molecular modeling of the excited-state electronic structure and optical properties of model NHT stacks, highlighting the important role of intermolecular charge-transfer (CT) excitations in shaping their optical absorption and emission lineshapes. Most importantly, we show that the coupling between the local and CT excitations, modulated by the electric fields induced by the presence of polar amide groups forming H-bonded arrays along the stacks, significantly increases the resulting hybrid exciton bandwidth. We discuss these findings in the context of the efficient transport of singlet excitons over the μm length scale reported experimentally on individual self-assembled nanofibers with molecular-scale diameter.

中文翻译：

氢键杂三烯超分子聚合物的光学性质：电荷转移激发物质

氢键N-杂三烯（NHT）超分子聚合物为探索低维有机纳米结构中电子激发的性质和动力学提供了一个很好的平台。在这里，我们报告了 NHT 堆栈模型的激发态电子结构和光学特性的全面分子建模，强调了分子间电荷转移（CT）激发在塑造其光学吸收和发射线形方面的重要作用。最重要的是，我们表明，局部激发和 CT 激发之间的耦合，由沿着堆叠形成氢键阵列的极性酰胺基团的存在引起的电场进行调制，显着增加了由此产生的混合激子带宽。我们在单线态激子在微米长度尺度上的有效传输的背景下讨论了这些发现，该实验报告了在具有分子尺度直径的单个自组装纳米纤维上进行的实验。

更新日期：2024-07-25

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