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Mechanistic insights into the iridium catalysed hydrogenation of ethyl acetate to ethanol: a DFT study.

Density functional theory study of the hydrogenation of ethyl acetate catalysed by iridium complexes [Cp*Ir(bpy)OH2]2+ reveals a direct C-O bond cleavage mechanism with two cascade catalytic cycles for the hydrogenation of ethyl acetate to aldehyde and the hydrogenation of aldehyde to ethanol. Calculation results indicate that the rate-determining state in the whole catalytic reaction is the direct C-O bond cleavage for the formation of aldehyde and ethanol with a total free energy barrier of 25.5 kcal mol-1, which is 0.6 kcal mol-1 more favorable than the mechanism proposed by Goldberg and co-workers in their experimental study.