A Novel Polyaromatic Chalcone with Multiple Functional Groups: Synthetic, Photophysical, and Computational Elucidation

The title polyaromatic chalcone compound (PyMQ-chalcone) was sequentially synthesized via a three steps synthetic procedure and well characterized. Structural illumination was achieved by 1D and 2D NMR techniques, FTIR, LCMS/MS, and SEM. Photophysical investigations showed that the emission capacity remarkably increased by aggregation although target compound exhibited lower emission at solution state in common organic solvents. Furthermore, addition of some metal cations (such as Al3+ and Cr3+) slightly enhanced the emission in acetonitrile/water media in metal sensing studies. Lastly, density-functional theory studies were carried out by ORCA 4.2.0 software ((B3LYP; def2-TZVP basis set) to determine some electronic parameters such as HOMO-LUMO energy, total energy, dipol moment, and bond lengths, etc.

Automated summary

The synthesized PyMQ-chalcone compound was well characterized and exhibited increased emission capacity in aggregated state. Addition of metal cations also slightly enhanced emission in acetonitrile/water media. Density-functional theory studies provided electronic parameters such as HOMO-LUMO energy and bond lengths.