New heterocyclic diradicaloids based on boron and nitrogen-doped polycyclic systems with open-shell ground-states are obtained via concomitant structural and quinoidal extensions, thus allowing to merge the best of both design strategies. A combination of experimental characterization and theoretical calculations have helped disclose their electronic structure, as well as rationalize their associated magnetic and photophysical properties, spanning the chemical space of available molecular templates for cutting-edge applications in organic electronics and spintronics.
Keywords: DFT Calculations; Diradicaloids; EPR Spectroscopy; Polycyclic Aromatic Hydrocarbons; X-Ray Spectroscopy.
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