Multiple Bonds in Uranium–Transition Metal Complexes

Novel heterobimetallic complexes featuring a uranium atom paired with a first-row transition metal have been computationally predicted and analyzed using density functional theory and multireference wave function based methods. The synthetically inspired metalloligands U­{(iPr2PCH2NAr)3tacn} (1) and U­(iPr2PCH2NPh)3 (2) are explored in this study. We report the presence of multiple bonds between uranium and chromium, uranium and manganese, and uranium and iron. The calculations predict a 5-fold bonding between uranium and manganese in the UMn­(iPr2PCH2NPh)3 complex, which is unprecedented in the literature.