Abstract
Density functional theory calculations and 2D H-1-C-13 HETCOR solid state NMR spectroscopy prove that CO2 can be used to probe, by its own reactivity, different types of N-donor surface ligands on SBA15-supported ZrIV hydrides: [(equivalent to Si-O-)(equivalent to Si-NQ)[Zr]H] and [(equivalent to Si-NH-)(equivalent to Si-X-)[Zr]H-2] (X equivalent to O or NH). Moreover, [(equivalent to Si-O-) (equivalent to Si-N equivalent to)[Zr]H] activates CO2 more efficiently than the other complexes and leads to the formation of a carbimato Zr formate.