Magnetic Characterization of the Infinitene Molecule

Abstract

The origin-independent current density induced by a perpendicular magnetic field in the infinitene molecule has been calculated, confirming the recently presented result by Orozco-Ic et al. ( <i>Phys. Chem. Chem. Phys.</i> 2022, 24, 6404-6409) of two disjointed global current pathways along the edges formed by 24 carbon atoms having the form of the infinity symbol. The current strength has been assessed along the C-C bonds forming the two separate circuits, whose particular shape provides a diamagnetic exaltation which is only 73% of the expected value for this aromatic molecule. Through space currents have been found along the bond paths determined by the electron density gradient, whose strength is 10% that of the aromatic benzene ring current. It is shown that the pair of high-field ¹H NMR experimental signals carry the signature of the two global currents, which are counterrotating inside the fjord regions with respect to the rim of the coronene subunits.