Ring currents in boron and carbon buckyballs, B80 and C60

The ipsocentric method at the coupled Hartree-Fock level is used for the calculation of magnetically induced ring currents in the boron buckyball B-80, 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 B-80. Paratropic currents on the pentagons are predominant in the boron buckyball, and the central NICS value is positive. These observations support the conclusion that B-80 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.