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Adsorption of activated ketones on platinum and their reactivity to hydrogenation: a DFT study
|Published in||Journal of Catalysis. 2004, vol. 222, no. 2, p. 439-449|
|Abstract||The adsorption of several ketones interesting for the enantioselective hydrogenation on cinchona-modified platinum has been modeled using relativistically corrected density functional theory. Two metal clusters, containing 19 and 31 Pt atoms, respectively, have been used to model a Pt(111) surface. The two adsorption modes η1 and η2 have been described, and their importance for the mechanism of hydrogenation has been pointed out. The effect of an ester group in α position and of α-fluorination of a ketone on its adsorption has been studied, and an explanation for the reactivity enhancement due to the ketone substitution has been proposed.|