Luminescent blue emissive bis(alkynyl) borane compounds with a N,O-coordinated ligand

Five bis(alkynyl)boranes with a (imidazo[1,5-a]pyridin-3-yl)phenolate ligand have been synthesized and characterized both in solution (1H, 13C, 11B, 19F NMR) and in the solid state (X-ray). All derivatives, differing for the substituent R (H, Me, OMe, CF3, NMe2) in the para position of the phenylacetylene moieties, displayed blue fluorescence emission in solution, linearly correlated to the electronic properties of the substituent R (i.e., its σp Hammett constant). High Stokes shifts and good quantum yields were recorded. Time-Dependent Density Functional Theory (TD-DFT) calculations were performed to describe the percentage contribution of each fragment of the molecule to the frontier orbitals. Electron Density Difference Maps (EDDMs) calculated for all derivatives allowed to explain the emissive properties of the studied compounds. [Display omitted] •Bis(alkynyl)borane compounds with N,O-(imidazo[1,5-a]pyridin-3-yl)phenolate.•Blue emissive materials.•Good absolute quantum yields and photostability.•Density Functional Theory calculations to define the origin of fluorescence.