Red-shifted optical absorption induced by donor-acceptor-donor π-extended dibenzalacetone derivatives.

ABSTRACT: Chalcones demonstrate significant absorption in the near ultraviolet-visible spectrum, making them valuable for applications such as solar cells, light-emitting diodes, and nonlinear optics. This study investigates four dibenzalacetone derivatives (DBAd), DBA, DBC, DEP, and DMA, examining the impact of electron-donating and electron-withdrawing groups and conjugation elongation on their electronic structure in solvents of varying polarities. Using the Polarizable Continuum Model (PCM) and time-dependent density functional theory (TD-DFT), we characterized the excited states of these compounds. Our results reveal a consistent red-shift in the absorption spectrum, with electron-donating groups like ethoxy inducing a more pronounced red-shift than chlorine. Extending conjugation in DMA furthe

SUBMITTER: Vasconcelos VMR 

PROVIDER: S-EPMC11758225 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature