Achieving very bright mechanoluminescence from purely organic luminophores with aggregation-induced emission by crystal design

Although bright organic mechanoluminescence (ML) has been observed for a few luminophores with aggregation-induced emission (AIE), details of the positive effect of AIE on ML performance remain unclear and a feasible design principle for AIE-ML compounds has not yet been presented. Herein, an effective strategy for the molecular design of efficient AIE-ML materials is demonstrated, based on tetraphenylethene (TPE) building blocks with formyl substituents, which yield non-centrosymmetric crystal structures with prominent piezoelectric properties for molecular excitation combined with AIE features for intense emission. Following this approach, three AIE-active compounds have been developed and are found to show unique ML characteristics. Furthermore, the results of single crystal X-ray analysis and density functional theory (DFT) calculations suggest that the ML performance would probably be further enhanced by creating molecules with larger dipolar moments and enhanced AIE properties. An effective strategy for the molecular design of AIE-ML materials is demonstrated based on tetraphenylethene with formyl substituents.