Specific features of structures and fluorescence spectra of new methoxylated bis(pentafluorophenyl)boron β-diketonates: a quantum chemical study

The structures and fluorescence spectra of the newly synthesized luminescent probe, bis(pentafluorophenyl)boron β-diketonate, and its three methoxylated derivatives were calculated at the DFT and TDDFT levels of theory with the BHandHLYP functional and the inclusion of the D3BJ dispersion correction. New interesting features were revealed in the spectra of these compounds, namely the presence of three types of transitions with local excitation and charge transfer from one or two pentafluorophenyl substituents at similar geometries of the dye molecule in the S₁ state. The calculation results shed light on recently published experimental data on the fluorescence spectra of bis(pentafluorophenyl)boron β-diketonate and its methoxylated derivatives.