Acrylamidereduction via catalytic hydrogenationis a very attractive reaction showing several important applications with a,�-chiralamides, esters and carboxylic acid derivatives. The goal of the acrylamidehydrogenation is to identify suitable ligands in order to catalyze highlystereo-specific reactions. The Q2MM method has been used efficiently in e.e. prediction and applied withexcellent results to the Rh(I) catalyzed enamide hydrogenation. In order todevelop an efficient force field to be used into the Q2MM framework we presenta DFT mechanistic study of Rh(I) catalyzed acrylamide hydrogenation. In thelight of our research it is not possible to exclude a priori such pathways characterized by a high energy barrier atthe oxidative addition stage. This means that the dihydride transition state maynot be the rate, or stereoselective step and the reaction may be characterizedby an isomerization process due to the crossing of pathways.

Acrylamide
reduction <i>via</i> catalytic hydrogenation: A DFT computational study

239th National Meeting (2010)

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Acrylamide reduction via catalytic hydrogenation: A DFT computational study