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

Abstract

New heterocyclic diradicaloids (i.e., boron and nitrogen-doped polycyclic systems with open-shell ground-states) are obtained based on concomitant structural and quinoidal extensions, allowing thus to merge the best of both design strategies. The combination of experimental characterization and theoretical calculations have helped to disclose their electronic structure, as well as to rationalize their associated magnetic and photophysical properties, spanning the chemical space of available molecular templates for cutting-edge applications in organic electronics and spintronics.