Actinide inverse trans influence versus cooperative pushing from below and multi-center bonding

Laura C. Motta and Jochen Autschbach ()
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Laura C. Motta: University at Buffalo, State University of New York
Jochen Autschbach: University at Buffalo, State University of New York

Nature Communications, 2023, vol. 14, issue 1, 1-10

Abstract: Abstract Actinide-ligand bonds with high multiplicities remain poorly understood. Decades ago, an effect known as 6p pushing from below (PFB) was proposed to enhance actinide covalency. A related effect—also poorly understood—is inverse trans influence (ITI). The present computational study of actinide-ligand covalent interactions with high bond multiplicities quantifies the energetic contributions from PFB and identifies a hitherto overlooked fourth bonding interaction for 2nd-row ligands in the studied organometallic systems. The latter are best described by a terminal O/N ligand exhibiting quadruple bonding interactions with the actinide. The 4th interaction may be characterized as a multi-center or charge-shift bond involving the trans ligand. It is shown in this work that the 4th bonding interaction is a manifestation of ITI, assisted by PFB, and provides a long-sought missing piece in the understanding of actinide chemistry.

Date: 2023
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DOI: 10.1038/s41467-023-39626-8

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