The mystery of Dibenzoterrylene$a clar-interlocked biphenalenyl biradical

Abstract

The first time in-depth characterization of dibenzoterrylene (DBT) was performed by a combination of various experimental and computational techniques. First structure confirmation and atom assignment were achieved by means of 2D-NMR and powder X-ray. DFT methods shed light on the conformational space of DBT and, more importantly, on the complex electronic structure of the molecule. DBT appears to be the first studied molecule, two low-lying conformers of which have drastically different biradical character. EPR and NMR studies show the effect of solvent on the population of the biradical state. This demonstrates the perspectives of the usage of DBT and its derivatives in spintronics and other quantum technologies.