Abstract
Palladium terminal imido complexes hold promise as catalysts for the amination of CH bonds. This computational study elucidates the electronic structure of palladium(II) and palladium(IV) terminal imido complexes by CASSCF as well as DFT calculations. In search of stable palladium terminal imido complexes, a series of synthetically relevant ancillary ligands are evaluated computationally. The thermodynamic stability of the palladium(II) complexes is correlated with the singlet/triplet gap of the compounds, whereas the palladium(IV) complexes are stabilized by strong electron donor ligands as indicated by the Tolman electronic parameter.
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