The neutron diffraction structure of [Ir4(IMe)8H10]2+ polyhydride cluster: Testing the computational hydride positional assignments

We report the full characterization of [Ir4(IMe)8H10]2+ (IMe = 1,3-dimethylimidazol-2-ylidene) formed from our Ir(IMe)2 precatalyst during glycerol dehydrogenation. This cluster is unusual in its high number of NHC ligands. We used both DFT and neutron diffraction to locate the hydrides, and the methods give good agreement, validating the computational approach.79