Affiliation:
1. Department of Chemistry and Centre for Radiochemistry Research School of Natural Sciences The University of Manchester Oxford Road Manchester UK
Abstract
AbstractThe tri‐thorium cluster [{Th(η8‐C8H8)(μ3‐Cl)2}3{K(THF)2}2]∞ (Nature 2021, 598, 72–75) was reported to feature intriguing σ‐aromatic bonding between the thorium atoms, a mode of metal–metal bonding unique in the actinide series. However, the presence of this bonding motif has since been challenged by others. Here, we computationally explore electron delocalisation in a molecular cluster fragment of [{Th(η8‐C8H8)(μ3‐Cl)2}3{K(THF)2}2]∞ and examine its responses to an applied magnetic field using a variety of methods. We also discuss the importance of the choice of basis set for the Th atoms and issues regarding locating QTAIM bond critical points. When taken together, the computed data consistently suggest the presence of delocalised Th−Th bonding and Th3 σ‐aromaticity.
Subject
Physical and Theoretical Chemistry,Atomic and Molecular Physics, and Optics
Cited by
1 articles.
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