研究目的

To review the contributions of theory and computations in understanding the molecular mechanisms behind aggregation-induced emission (AIE), focusing on potential energy surface studies and the restricted access to a conical intersection (RACI) model, and to discuss the complementarities with other models like restriction of intramolecular motion (RIM) and Fermi's golden rule (FGR) calculations.

研究成果

Theory has significantly advanced the understanding of AIE mechanisms, with the RACI model explaining radiationless decay in solution via conical intersections that are hindered in aggregates. The FGR approach is complementary for quantitative analysis in aggregate phases. Intermolecular interactions and environmental effects modulate photophysics, but predicting fluorescence quantum yield and emission color remains challenging. Future work should focus on improving computational methods for solid-state and amorphous systems, and on modeling AIEgens in application environments like biological media.

研究不足

The paper is a review and does not present new experimental data; it relies on existing literature. Limitations include the computational challenges of methods like TD-DFT and multireference approaches, such as self-interaction errors, spin contamination, and the need for careful functional selection. Environmental effects are often simplified, and periodic DFT for solid-state studies is not yet widely applied. The review highlights gaps in understanding amorphous aggregates and intermolecular interactions.