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


  • G.L.M. and L.G. thank the Swiss National Foundation (grant no. 200021-111645/1). The authors thank P. P. Power and B. O. Roos for stimulating discussions.


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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[BOND]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.