Ring currents in boron and carbon buckyballs, B80 and C60

Abstract

The ipsocentric method at the coupled Hartree–Fock level is used for the calculation of magnetically induced ring currents in the boron buckyball B₈₀, for both I_h and distorted T_h geometries. A close similarity between the current patterns in boron and carbon buckyballs is noted, but with a higher current density in B₈₀. Paratropic currents on the pentagons are predominant in the boron buckyball, and the central NICS value is positive. These observations support the conclusion that B₈₀ should be considered (weakly) anti-aromatic. The largest orbital contributions to the ring currents in both molecules are identified and related to specific excitations in the frontier orbital region.