Unraveling the Nature of Spin Coupling in a Metal-Free Diradical: Theoretical Distinction of Ferromagnetic and Antiferromagnetic Interactions

Metal-free diradicals based on polycyclic aromatic hydrocarbons are promising candidates for organic spintronics due to their stable magnetism and tunable spin coupling. However, distinguishing and elucidating the origins of ferromagnetic and antiferromagnetic interactions in these systems remain challenging. Here, we investigate the