A Crystalline Tri-thorium Cluster: When Metal σ-Aromaticity Just Isn’t Enough

25 October 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

This study provides multiple incontrovertible evidences that the crystalline tri-thorium cluster recently synthesized by Liddle and co-workers is truly σ-aromatic, but the role of aromaticity is limited to shape molecular-response properties rather than stability. The latter is shown to be determined by the unprecedented multicenter charge-shift bonding pattern involving thorium and chlorine atoms. This study extends the range of the charge-shift bonding beyond transition metals, and may have potential implications for future attempts to design and synthesize new stable actinide complexes.

Keywords

Actinides
Aromaticity
Charge-Shift Bonding

Supplementary materials

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Supporting Information (A Crystalline Tri-thorium Cluster: When Metal σ-Aromaticity Just Isn’t Enough)
Description
Supporting Information contains Figures S1-5, XYZ coordinates, and details of the computational methods employed to perform the present work
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