Informace o publikaci
[{Th(C8H8)Cl2}3]2− is stable but not aromatic
| Autoři | |
|---|---|
| Rok publikování | 2022 |
| Druh | Článek v odborném periodiku |
| Časopis / Zdroj | Nature |
| Fakulta / Pracoviště MU | |
| Citace | |
| www | https://www.nature.com/articles/s41586-021-04319-z |
| Doi | http://dx.doi.org/10.1038/s41586-021-04319-z |
| 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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