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.