Combined Experimental and Theoretical Studies on the Rubbing-Induced Fluorescence Behavior of a Luminophore in the Solid State

[Image: see text] It is intricate to break and make chemical bonds in solid states compared to their solution states, so it is imperative to ascertain green proficient approaches by regulating the solid-state structures and their related material properties. Here, the rubbing-induced photoluminescence behavior of a luminophore (RIL) of the benzimidazole family in the solid state has been accomplished. Interestingly, upon gentle rubbing or mere scratching, solid-state fluorescence from the nonemissive pristine RIL was observed due to the aggregation-induced emission (AIE) phenomenon in the solid state, for which the phenolic moiety is present in the molecule and is accountable. The structure–property relationship of RIL and the mechanism responsible for this solid-state fluorescence characteristics have been explained with the help of experimental (using the single-crystal structure, powder X-ray diffraction (PXRD), scanning electron microscopy (SEM) images, etc.) and theoretical (by DFT and TDDFT) studies. The crystal arrangements with different stacking interactions and the SEM images after being rubbed revealed that the mechanical force- or pressure-induced slight deformation in the crystal arrangement notably facilitated the strong emission in the solid state. This rubbing-induced solid-state fluorescence in a new luminophore (RIL) through stacking of layers restricting the molecular motion has been developed here for the first time, and it can be explicitly employed in steganography techniques for data security. This present study will open up a new insight into the use of this RIL as a solid-state smart material for data security in coding devices in the future, and this developed approach may be helpful to ameliorate the design of new-generation smart materials by modifying the structure to attain other characteristics.