Nucleus-independent chemical shift (NICS) profiles in a series of monocyclic planar inorganic compounds

A series of monocyclic planar inorganic compounds have been optimized at the B3LYP/6-311+G∗ level. GIAO-B3LYP nucleus-independent chemical shifts (NICS) profiles calculated in the perpendicular direction of each ring show that the series of analyzed compounds can be classified in three groups according to their aromatic, non-aromatic or antiaromatic character. Our results suggest exercising caution in the use of single-point NICS calculations as a quantitative measure of aromaticity for these species.

NICS profiles have been calculated for a series of monocyclic planar inorganic compounds by performing hybrid DFT calculations. According to their profiles, the systems studied can be classified in three groups depending on their aromatic, non-aromatic or antiaromatic character.Figure optionsDownload as PowerPoint slide