Abstract: The additive-oxidation of hydrogen in olefin hydroformylation catalyzed by cobalt carbonyl has been studied by using the ASED-MO mothod,in which the quantum chemical calculation was employed to the investigation the molecular geometries of reactants and products, as well as the energy variations with the proceeding of reaction.
From the calculated results, we have proposed that two reactive pathway be suitable for the reaction. The energy surfaces for both pathways were obtained respectively, and then the reaction process has been further disscussed in the light of calculating results.