biostudies-literatureUnknown88(2)Pecorari DUniversit? di BolognaWe synthesized bis-aryl carbazole borane derivatives having emissive properties and axial chirality. The resolution of a thermally stable atropisomeric pair (compound <b>1b</b>), due to a B-C chiral axis, was achieved by chiral stationary-phase high-performance liquid chromatography (CSP-HPLC). Complete photophysical properties of all compounds were measured and simulated by time-dependent density functional theory (TD-DFT) calculations of the complete fluorescence cycle, and circularly polarized luminescence spectra were obtained for the atropisomers of compound <b>1b</b>, whose absolute configuration was derived using a TD-DFT simulation of the electronic circular dichroism (ECD) spectra.The Journal of organic chemistry871-881https://www.ebi.ac.uk/biostudies/studies/S-EPMC9872089biostudies-literatureSynthesis and Stereodynamic and Emission Properties of Dissymmetric Bis-Aryl Carbazole Boranes and Identification of a CPL-Active B-C Atropisomeric Compound.PMC9872089Giuliani EMazzanti APecorari DPescitelli GZinna FVigarani GStagni SFiorini VMancinelli MfalseSynthesis and Stereodynamic and Emission Properties of Dissymmetric Bis-Aryl Carbazole Boranes and Identification of a CPL-Active B-C Atropisomeric Compound.We synthesized bis-aryl carbazole borane derivatives having emissive properties and axial chirality. The resolution of a thermally stable atropisomeric pair (compound <b>1b</b>), due to a B-C chiral axis, was achieved by chiral stationary-phase high-performance liquid chromatography (CSP-HPLC). Complete photophysical properties of all compounds were measured and simulated by time-dependent density functional theory (TD-DFT) calculations of the complete fluorescence cycle, and circularly polarized luminescence spectra were obtained for the atropisomers of compound <b>1b</b>, whose absolute configuration was derived using a TD-DFT simulation of the electronic circular dichroism (ECD) spectra.2023-01-01T00:00:00Z2023 Jan2025-04-19T14:31:26.636Z2025-04-19T14:31:26.636ZS-EPMC98720893659904110.1021/acs.joc.2c02209