Design Strategies for Diradical Boron/Nitrogen Doped Carbon-Based Materials

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.

Automated summary

New heterocyclic diradicaloids with open-shell ground states are obtained by extending the structure and quinoidal properties of boron and nitrogen-doped polycyclic systems, combining the advantages of both design strategies. Experimental characterization and theoretical calculations reveal their electronic structure and explain their magnetic and photophysical properties, expanding the range of molecular templates available for cutting-edge applications in organic electronics and spintronics.