Are U-U Bonds Inside Fullerenes Really Unwilling Bonds?

ABSTRACT: Previous characterizations of diactinide endohedral metallofullerenes (EMFs) Th₂@C₈₀ and U₂@C₈₀ have shown that although the two Th³⁺ ions form a strong covalent bond within the carbon cage, the interaction between the U³⁺ ions is weaker and described as an "unwilling" bond. To evaluate the feasibility of covalent U-U bonds, which are neglected in classical actinide chemistry, we have first investigated the formation of smaller diuranium EMFs by laser ablation using mass spectrometric detection of dimetallic U₂@C_2n species with 2n ≥ 50. DFT, CASPT2 calculations, and MD simulations for several fullerenes of different sizes and symmetries showed that thanks to the formation of strong U(5f³

SUBMITTER: Moreno-Vicente A 

PROVIDER: S-EPMC10064334 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature