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

作者：Jimenez Halla J Oscar C; Matito Eduard; Robles Juvencio; Sola Miquel^*

来源：Journal of Organometallic Chemistry, 2006, 691(21): 4359-4366.

DOI：10.1016/j.jorganchem.2006.01.038

• NICS profiles
• inorganic rings
• aromaticity
• DFT calculations

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.

• 出版日期2006-10-15