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By a widely accepted criterion, an aromatic (anti-aromatic) π-conjugated system is one that sustains a global diatropic (paratropic) ring current when perturbed by a perpendicular external magnetic field. Calculation of induced current densities by the specific distributed-gauge method known as the ipsocentric approach offers practical and conceptual advantages. Physically realistic distributions...
The degeneracy of the eigenvalues of the adjacency matrix of graphs may be broken by non-uniform changes of the edge weights. This symmetry breaking is the graph-theoretical equivalent of the molecular Jahn–Teller effect (Ceulemans et al. in Proc Roy Soc 468:971–989, 2012). It is investigated for three representative graphs, which all have the symmetric group on 5 elements, S...
Calculations are performed on optimal geometries and relative stabilities of 48 new candidates for the structure of the experimentally identified but as yet uncharacterised C 70 H 36 molecule.
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