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• W2000105907 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." @default.
• W2000105907 created "2016-06-24" @default.
• W2000105907 creator A5022865772 @default.
• W2000105907 date "2004-03-10" @default.
• W2000105907 modified "2023-10-11" @default.
• W2000105907 title "Adsorption of activated ketones on platinum and their reactivity to hydrogenation: a DFT study" @default.
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• W2000105907 doi "https://doi.org/10.1016/j.jcat.2003.12.006" @default.
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