Crystal structure and photophysical properties of (κ²‐(N,O)‐5,7‐dichloro‐2‐methyl‐8‐quinolinolate)di(pentafluorophenyl)borane: Experiment and density functional theory calculations

Over the past decade, the boron Schiff bases (BOSCHIBAs) have garnered significant attention due to their facile and eco‐friendly synthesis, nonlinear and linear optical properties, and sensitivity in solar cells. Recently, luminescent boron(III) complexes have been successfully employed as emitters in organic light‐emitting diodes (OLEDs). The [B(C 6 F 5 ) 2 (MeClQ)] complex was synthesized by reacting 5,7‐dichloro‐2‐methylquinoline‐8‐ol with tripentafluorophenylborane, and its structure was determined via single‐crystal X‐ray diffraction (SC‐XRD). The photophysical properties of the compound in various solvents were investigated using UV–Vis and fluorescence spectra in combination with DFT calculations. Analysis based on HOMO‐LUMO energy, emission and absorption spectra, and other parameters indicates that [B(C 6 F 5 ) 2 (MeClQ)] exhibits great potential as a blue light emitter in OLEDs.