Fluorophores in aggregated state are commonly used in optoelectronic devices, and the molecular packing are complex and diverse, including crystal, amorphous aggregate in solution, thin film, ordered supramolecular assemblies, and highly ordered cell membrane. In addition, the luminous behavior of the aggregated state can be precisely regulated by external stimuli such as hydrostatic pressure. In this review, we summarize the representative progress on the application of multiscale modeling protocol to illustrate the underlying mechanism of fluorescent emission of organic dyes in different assembles. The aim is to obtain the molecular packing in different forms of assembles and then to understand their underlying mechanism of stimuli-responsive fluorescent behavior at the molecular level. This is essential for the rational design, synthesis, and efficient application of fluorescent dyes.
Keywords: aggregation-induced emission; intermolecular interactions; multiscale modeling; self-assembly; structure-property relationship.
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