Investigation of the acidities of transition-metal hydrides
Transition metal hydrides are a common feature in catalysis. Usually they are formed as an intermediate in the reaction. The reactivity of transition-metal hydrides is widely variable. Transtion-metal hydrides reductively eliminate acidic molecules. Acidities of transition-metal hydrides, therefore, also account for ligand effects, that is, ligands complexed to metal centers influence the acidities of transition-metal hydrides, and this in turn can impact catalysis. Density functional theory (DFT) will be used to calculate acidity differences for the key metal hydride complexes involved in hydrogenations.