Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 13, Issue 46, Pages 20855-20862Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp22521a
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Funding
- KULeuven Research council
- Flemish Science Fund (FWO-Vlaanderen)
- Arenberg doctoral School
- EPSRC
- University of Sheffield
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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.
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