Chemical Physics Letters, Vol.355, No.5-6, 471-477, 2002
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 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. (C) 2002 Elsevier Science B.V. All rights reserved.