Structure, ring currents and magnetic properties of 12b,12d,12f-triaza-12c,12e,12g-tribora-coronene

The title molecule (TTC), formally derived by replacing the inner C6 ring of coronene with (BN)3, is predicted at MP2/6-31G* and B3LYP/6-31G* levels to have a planar D3h equilibrium structure. Coupled Hartree–Fock calculations on TTC with the distributed-gauge continuous transformation of current density-diamagnetic zero (CTOCD-DZ) method predict a strongly diatropic coronene-like perimeter ring current, but with localized inner borazine-like diatropic circulations replacing the central paramagnetic circulation of coronene. On magnetic criteria, therefore, TTC is predicted to be at least as aromatic as coronene.