Restriction of Intramolecular Motions: The General Mechanism behind Aggregation‐Induced Emission

Abstract

Abstract Aggregation‐induced emission (AIE) has been harnessed in many systems through the principle of restriction of intramolecular rotations (RIR) based on mechanistic understanding from archetypal AIE molecules such as tetraphenylethene (TPE). However, as the family of AIE‐active molecules grows, the RIR model cannot fully explain some AIE phenomena. Here, we report a broadening of the AIE mechanism through analysis of 10,10′,11,11′‐tetrahydro‐5,5′‐bidibenzo[a,d][7]annulenylidene (THBDBA), and 5,5′‐bidibenzo[a,d][7]annulenylidene (BDBA). Analyses of the computational QM/MM model reveal that the novel mechanism behind the AIE of THBDBA and BDBA is the restriction of intramolecular vibration (RIV). A more generalized mechanistic understanding of AIE results by combining RIR and RIV into the principle of restriction of intramolecular motions (RIM).

Keywords

Affiliated Institutions

• HKUST Shenzhen Research Institute CN
• Beijing National Laboratory for Molecular Sciences CN
• State Key Laboratory of Crystal Materials
• Chinese Academy of Sciences CN
• University of Hong Kong HK
• Chinese University of Hong Kong HK
• Tsinghua University CN
• Institute of Molecular Functional Materials HK
• Shandong University CN
• Institute of Chemistry CN
• Hong Kong University of Science and Technology HK
• Shanghai Jiao Tong University CN
• South China University of Technology CN

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