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

机译:分子内运动的限制:聚集诱导排放背后的一般机制。

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摘要

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).
机译:基于分子内旋转(RIR)的原理,聚集诱导发射(AIE)已在许多系统中得到利用,这些原理基于对原型AIE分子(例如四苯乙烯(TPE))的机械理解。但是,随着AIE活性分子家族的增长,RIR模型无法完全解释某些AIE现象。在这里,我们报告了通过分析10,10',11,11'-四氢-5,5'-二苯并[a,d] [7]环亚萘基(THBDBA)和5,5'-双二苯并[a,d] [7]环烯叉(BDBA)。 QM / MM计算模型的分析表明,THBDBA和BDBA的AIE背后的新机制是限制分子内振动(RIV)。通过将RIR和RIV结合到分子内运动限制(RIM)原理中,可以对AIE产生更全面的机械理解。

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