Computational Investigation of the Chemical Bond between An(III) Ions and Soft-Donor Ligands.

ABSTRACT: The chemical bonding of actinide ions with arene and borohydride ligands is explored via quantum chemical methods to understand how the transuranium elements interact with soft-donor ligands. Specifically, the [An(C6Me6)(BH4)3] complexes (An = U, Np, and Pu) and their reduced congeners are studied. Density functional theory (DFT) shows that the metal-ligand interactions in the neutral complexes are governed by electrostatic interactions. Both DFT and complete active space (CASSCF) results show that as one moves from U to Pu, the 5f-orbitals are stabilized leading to a poorer energy match with the ligand orbitals. This contributes to progressively weaker metal-arene and metal-borohydride interactions across the series due to a decrease in energy-driven covalency. A reduction in orbital cont

SUBMITTER: Roy Chowdhury S 

PROVIDER: S-EPMC11962836 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature