Induced currents and electron counting in aromatic boron wheels: B8(2-) and B9-).
The newly discovered atom-centered polygonal wheels B8(2-) and B9- are predicted to show ring currents characteristic of aromatic systems. Ipsocentric mapping of induced current density for both molecules attributes a pi diatropic current to the four electrons of the doubly degenerate pi HOMO and a sigma diatropic current to the four electrons of the doubly degenerate sigma HOMO, each orbital pair having an available transition to corresponding LUMO orbitals in which the angular node count increases by one. Thus, on the magnetic criterion, B8(2-) and B9- are each both pi- and sigma-aromatic as a consequence of the nodal properties of the frontier orbitals of the pi- and sigma-stacks.
Fowler
Patrick W
PW
Department of Chemistry, University of Sheffield, Sheffield S3 7HF, UK. p.w.fowler@ sheffield.ac.uk
Gray
Benjamin R
BR