Synthesis, Photophysical and Aggregation Induced Emission Property of New 4-(4-cyanophenyl)-2-oxo-6-(thiophen-2-yl)-1,2-dihydropyridine-3-carbonitrile.

This study presents the synthesis and characterization of a new donor-acceptor-acceptor-based molecule with aggregation-induced emission properties. The molecule was thoroughly characterized using ATR-IR, NMR, and Mass spectrometry. Further, its thermal stability, photophysical behavior, electrochemical properties, and aggregation-induced emission effects were systematically investigated. Solvent-dependent absorption and emission properties highlighted that the molecule is significantly responsive toward the variations of solvent polarity. The molecule demonstrated good thermal stability with an initial decomposition temperature (5% weight loss) starting at 294 ℃. Its donor–acceptor–acceptor configuration induces a twisted intramolecular charge transfer, which restricts intramolecular rotations upon aggregation, thereby leading to pronounced aggregation-induced emission (AIE) in THF/water mixtures. Cyclic voltammetry measurements revealed its highest occupied molecular orbital and lowest unoccupied molecular orbital energies at -5.98 eV and − 3.18 eV, respectively. Experimental findings were corroborated by theoretical results, confirming that the molecule functions effectively as a hole-transporting material from DFT analysis. Overall, the preliminary results indicate that the newly designed molecule holds promise as a material for optoelectronic applications.