On the magnetic criterion of aromaticity in topologically spherical molecules: theoretical tools for the magnetic response of giant fullerenes C240 and C540

Abstract

Magnetically induced three dimensional current densities, net bond current strengths and divergence of the isotropically averaged Lorentz force density, have been used to characterize the magnetic response of giant Ih-fullerenes containing 240 and 540 carbon atoms. The weakly diamagnetic response of C60 is confirmed also for these larger fullerenes, which do not fulfil the 2(n+1)^2 rule for spherical aromaticity. The presence of peculiar paratropic ring currents local to 6-membered ring is demonstrated. Their appearance is due to the superposition of migrating diatropic ring currents around each paratropic loop.