Informace o publikaci

[{Th(C8H8)Cl2}3]2− is stable but not aromatic



Rok publikování 2022
Druh Článek v odborném periodiku
Časopis / Zdroj Nature
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Klíčová slova Computational chemistry; Density functional theory
Popis The term aromaticity in chemistry is reminiscent of symmetric, exceptionally stable structures that have delocalized electrons that sustain diamagnetic ring currents in response to external magnetic fields; the two latter characteristics are sometimes mistakenly thought to be the same1. In a ground-breaking discovery, Liddle and co-workers synthesized a D3h complex with rare thorium (Th)?Th bonds2. Studying the electronic structure of a neutral singlet model system, K2[{Th(C8H8)Cl2}3] or 3”, showed that the molecule has a delocalized highest occupied molecular orbital (HOMO) between three Th atoms akin to a three-centre–two-electron bond. Using nucleus independent chemical shift (NICS)3 computations and according to the pattern of the NICS scan plot4 of 3”, the authors suggest that the molecule is a ?-aromatic species, as reflected in the title of their paper; but we question whether this molecule is an aromatic one.
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