Abstract
SCF and CI calculations are reported for two elementary-reactions involved in CO reductive hydrogenation catalytic processes, the nucleophilic addition of a hydride to the carbonyl ligand and the carbonyl insertion into the metal hydride bond. The nucleophilic addition is found to be exothermic and with no activation barrier. The CO insertion reaction is shown to be an hydride migration toward the carbonyl ligand and is characterized by a high energy barrier. The factors which control the corresponding stereochemistries and energy profiles are analyzed in connection with experimental gas phase and solution data. The importance of correlation effects is also discussed.
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