Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable ¹A_g Ground State

Abstract

Nice to see U2! The [PhUUPh] molecule (see picture; U pink, C gray, H white) has been studied by multiconfigurational quantum chemical methods. It was found that a quintuple bond is formed between the two uranium atoms with a UU bond length of 2.29 Å. The phenyl ligand was used to mimic a bulky terphenyl ligand, which could be a promising candidate for the stabilization of multiply bonded uranium compounds.