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@article{1850561,
author = {Cuyacot, Ben Joseph Rubiato and ForoutanandNejad, Cina},
article_number = {7902},
doi = {http://dx.doi.org/10.1038/s41586-021-04319-z},
keywords = {Computational chemistry; Density functional theory},
language = {eng},
issn = {0028-0836},
journal = {Nature},
title = {[{Th(C8H8)Cl2}3]2− is stable but not aromatic},
url = {https://www.nature.com/articles/s41586-021-04319-z},
volume = {603},
year = {2022}
}
TY - JOUR
ID - 1850561
AU - Cuyacot, Ben Joseph Rubiato - Foroutan-Nejad, Cina
PY - 2022
TI - [{Th(C8H8)Cl2}3]2− is stable but not aromatic
JF - Nature
VL - 603
IS - 7902
SP - "E18"-"E20"
EP - "E18"-"E20"
PB - Nature Research
SN - 00280836
KW - Computational chemistry
KW - Density functional theory
UR - https://www.nature.com/articles/s41586-021-04319-z
N2 - 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 σ-aromatic species, as reflected in the title of their paper; but we question whether this molecule is an aromatic one.
ER -
CUYACOT, Ben Joseph Rubiato a Cina FOROUTAN-NEJAD. [$\{$Th(C8H8)Cl2$\}$3]2− is stable but not aromatic. \textit{Nature}. Nature Research, 2022, roč.~603, č.~7902, s.~''E18''-''E20'', 3 s. ISSN~0028-0836. Dostupné z: https://dx.doi.org/10.1038/s41586-021-04319-z.
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