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Theoretical studies of ethylene addition to transition metal compounds with carbene and oxo groups LnM(CH2)(O)

Quantum chemical calculations using density functional theory at the B3LYP level in combination with relativistic effective core potentials for the metals and TZ2P valence basis sets have been carried out for elucidating the reaction pathways of ethylene addition to MeReO 2 (CH 2 ) (Cl). The results are compared with our previous studies of ethylene addition to OSO 2 (CH 2 ) 2 (Al) and OSO 3 (CH 2 ) (B1). Significant differences have been found between the ethylene additions to the osmium compounds Al and B1 and the rhenium compound Cl. Seven pathways for the reaction Cl+C 2 H 4 were studied, but only the [2+2] Re,C addition yielding rhenacyclobutane C5 is an exothermic process with a high activation barrier of 48.9 kcal mol -1 . The lowest activation energy (27.7 kcal mol -1 ) is calculated for the [2+2] Rc,C addition, which leads to the isomeric form C5'. Two further concerted reactions [3+2] o,c , [3+2] o,o , and [2+2]R e,o and the addition/hydrogen migration of ethylene to one oxo ligand are endothermic processes which have rather high activation barriers (>35 kcal mol -1 ). Four isomerization processes of Cl have very large activation energies of >65 kcal mol -1 . The ethylene addition to the osmium compounds Al and B1 are much more exothermic and have lower activation barriers than the C 2 H 4 addition to Cl.