This study investigates the potential of symmetrical α,β-unsaturated ketones as chemical UV filters for sunscreen formulations. Using density functional theory (DFT) and experimental analysis, researchers evaluated the molecular properties and photostability of three compounds with different electron-donating substituents. Results indicated that the dimethylamino-substituted compound exhibited superior photostability under simulated UV radiation, making it a strong candidate for effective UV protection. Theoretical and experimental findings showed that solvent polarity impacts stability, with enhanced electron delocalization and reduced excited-state lifetimes in polar solvents. These findings demonstrate the utility of molecular modeling in improving sunscreen UV filters.
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