Elastic Organic Crystals Based on Barbituric Derivative: Multi‐faceted Bending and Flexible Optical Waveguide

Elastic organic single crystals with light‐emitting and multi‐faceted bending properties are extremely rare. They have potential application in optical materials and have attracted the extensive attention of researchers. In this paper, we reported a structurally simple barbituric derivative DBDT, which was easily crystallized and gained long needle‐like crystals (centimeter‐scale) in DCM/CH3OH (v/v=2/8). Upon applying or removing the mechanical force, both the (100) and (040) faces of the needle‐like crystal showed reversible bending behaviour, showing the nature of multi‐faceted bending. The average hardness (H) and elastic modulus (E) were 0.28±0.01 GPa and 4.56±0.03 GPa for the (040) plane, respectively. Through the analysis of the single crystal data, it could be seen that the van der waals (C−H⋅⋅⋅π and C−H⋅⋅⋅C), H‐bond (C−H⋅⋅⋅O) and π⋅⋅⋅π interactions between molecules were responsible for the generation of the crystal elasticity. Interestingly, elastic crystals exhibited optical waveguide characteristics in straight or bent state. The optical loss coefficients measured at 627 nm were 0.7 dBmm−1 (straight state) and 0.9 dBmm−1 (bent state), while the optical loss coefficient (α) were 1.5 dBmm−1 (straight state) and 1.8 dBmm−1 (bent state) at 567 nm. Notably, the elastic organic molecular crystal based on barbituric derivative could be used as the candidate for flexible optical devices. The D‐π‐A molecule (DBDT) was synthesized by a simple one‐step reaction, and the centimeter‐scale needle‐like crystals were prepared by slow volatilization in DCM/CH3OH (v/v=2/8). Upon applying or removing the mechanical force, both the (100) and (040) faces of the needle‐like crystal showed reversible bending behaviour, showing the nature of multi‐faceted bending. Fortunately, the elastic crystals also exhibited optical waveguide characteristics in straight or bent state.