Exploring Potential Energy Surfaces for Aggregation‐Induced Emission—From Solution to Crystal,Chemistry - An Asian Journal

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Exploring Potential Energy Surfaces for Aggregation‐Induced Emission—From Solution to Crystal
Chemistry - An Asian Journal ( IF 3.5 ) Pub Date : 2019-01-14 , DOI: 10.1002/asia.201801649
Rachel Crespo‐Otero ₁ , Quansong Li ₂ , Lluís Blancafort ₃

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Aggregation‐induced emission (AIE) is a phenomenon where non‐luminescent compounds in solution become strongly luminescent in aggregate and solid phase. It provides a fertile ground for luminescent applications that has rapidly developed in the last 15 years. In this review, we focus on the contributions of theory and computations to understanding the molecular mechanism behind it. Starting from initial models, such as restriction of intramolecular rotations (RIR), and the calculation of non‐radiative rates with Fermi's golden rule (FGR), we center on studies of the global excited‐state potential energy surfaces that have provided the basis for the restricted access to a conical intersection (RACI) model. In this model, which has been shown to apply for a diverse group of AIEgens, the lack of fluorescence in solution comes from radiationless decay at a CI in solution that is hindered in the aggregate state. We also highlight how intermolecular interactions modulate the photophysics in the aggregate phase, in terms of fluorescence quantum yield and emission color.

中文翻译：

探索从聚合到晶体的聚集诱导发射的势能面

聚集诱导发射（AIE）是一种现象，溶液中的非发光化合物在聚集体和固相中都具有强烈的发光性。它为过去15年中迅速发展的发光应用提供了肥沃的土壤。在这篇综述中，我们将重点放在理论和计算对理解其背后的分子机理的贡献上。从初始模型（例如分子内旋转（RIR）的限制以及费米黄金法则（FGR）的非辐射率的计算）开始，我们集中在对全球激发态势能面的研究上，这些研究为限制访问圆锥形交叉点（RACI）模型。在该模型中，该模型已被证明适用于各种各样的AIEgens，溶液中缺乏荧光是由于溶液中CI处的无辐射衰减所致，而该衰变在聚集状态下受阻。我们还强调了分子间的相互作用如何在荧光量子产率和发射颜色方面调节聚集相中的光物理。

更新日期：2019-01-14

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