Abstract
The title molecule (TTC), formally derived by replacing the inner C 6 ring of coronene with (BN) 3, is predicted at MP2/6-31G * and B3LYP/6-31G * levels to have a planar D 3h 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.
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