A Density Functional Study of the Hydrogenation of Ketones
FULL PAPER
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examined in future studies. For formaldehyde hydrogena-
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profile of the catalytic cycle is smooth and corresponds to
an exothermic process. On the basis of experimental data
and on calculations, the hydrogenation of ketones with the
participation of only neutral catalytic intermediates bearing
a chloride atom during the entire process and without che-
lation of the substrate is thus likely to proceed. This is
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Acknowledgments
The authors thank Prof. André Mortreux for fruitful discussions
and Dr. Corinne Pasquier for preliminary experimental results. We
also thank the Centre National de la Recherche Scientifique and
the Ministère de la Recherche et de la Technologie for financial
support. Finally, we thank CRI (Centre des Ressources In-
formatiques) of the Université des Sciences et Technologies de Lille
(partially founded by FEDER) for their computational support.
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