Actinide-arene complexes are interesting due to the unique bonding between the actinide and arene. Actinides have both d and f orbitals that are nearly degenerate and often participate in bonding with ligands and understanding the electronic structure of these new compounds is of fundamental interest. The actinides differ from the lanthanide and transition metals since the 5f orbitals can engage in covalent bonding; however, most of the time, the 6d orbitals dominate the bonding with the ligands while the 5f orbitals hold the unpaired electrons. This leads types of bonding that are not available in the rest of the periodic table. Specifically, we studied the electronic structure and bonding of a bis-anthracene uranium dimer, [U(η6-C14H10)(η4-C14H10)(μ-OMe)]2, 1 and K2[U(η6-C14H10)(η4-C14H10)(μ-OMe)]2, 1-K, using both density functional and multireference methods. Both species present quintet ground states, consistent with experimental results. Bonding analysis shows that the U 6d orbital is the major contributor to the bonding orbitals with the anthracenide ligand with small participation of 6p, 5f, and 7s orbitals in some instances.

Understanding electronic structure and bonding in a Bis-anthracene uranium dimer

ACS Fall 2021

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