Theoretical study on active sites of molybdena-alumina catalyst for olefin metathesis

Abstract Theoretical investigations of ethylene and propene metathesis reactions proceeding on molybdenaalkylidene and molybdacyclobutane centres of the molybdena-alumina catalyst were done. The density functional theory in Gaussian 94 package was applied. The energetic effects of the reactions of the alkene molecule with Mo IV and Mo VI carbene centres were calculated. Reaction pathway of ethylene addition to Mo VI alkylidene complex was also investigated