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The aromaticity of the heterobenzenes containing 15-group elements, namely the six-membered homocycles (λ³-X)₆ (X = CH, N, P, As) and the six-membered alternant heterocycles (λ³-X- λ³-Y)₃ (X, Y = CH, N, P, As) is investigated using magnetic and geometric criteria at B3LYP/6-31G (d,p) level. The NMR isotropic shielding values of a molecule of H2 placed at a distance of 2.5Å above the center of the heterobenzenes were computed using the GIAO method at 6-31G(d,p) level. The results are compared with the negative values of the absolute magnetic shielding, computed at the center of ring (NICS index), at B3LYP/6-31G (d,p) level. An angle-based index is used as geometric criterion for the evaluation of the aromatic character.

Keywords: heterobenzenes, aromaticity, shielding increments, angle-based index