Four novel ketocoumarin-based chromophores: Synthesis, photoluminescent behaviors and theoretical studies

Four novel coumarin derivatives were synthesized and characterized via MS, 1H NMR, FT-IR, and UV–vis absorption spectra. The fluorescence behaviors of the compounds in DFM solutions were observed. The compounds exhibited strong blue and green emissions under ultraviolet light excitation. Calculations performed using a combined time-dependent density functional theory (TD-DFT) and conductor-like polarizable continuum model (C-PCM) reproduced the π → π* type absorption bands of the four compounds. Resonance frequency calculations were also performed to study the IR spectra of the compounds. The calculated results are in good accordance with the experimental values.

► Four novel ketocoumarins were synthesized and investigated spectroscopically.
► They exhibit strong blue and green emissions under ultraviolet light excitation.
► Quantum chemical calculations were utilized to explain experimental findings.
► They may be used as blue and green dopants in organic light-emitting diodes.