Relaxation Dynamics in Dihydroxychalcones: Insights from Ultrafast Spectroscopy and Quantum Computations.

ABSTRACT: Chalcones present a potentially promising form of natural photoprotection for inclusion in sunscreen formulations. Here, using femtosecond transient electronic absorption spectroscopy and high-level quantum computations, we explore the differing photophysics of two members of the chalcone family: 4,4'-dihydroxychalcone and 4,4'-dihydroxychalcone-α-methoxylate. From experiment, trapped excited-state population in 4,4'-dihydroxychalcone is alleviated by functionalization at the α carbon, affording vast acceleration in nonradiative deactivation. From theory, the ultrashort excited-state lifetime of the α-substituted analog is explained by a barrierless S₁/S₀ conical intersection, providing a route for ultrafast internal conversion, whereas a significant potential energy

SUBMITTER: Roshan S 

PROVIDER: S-EPMC12670299 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature