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dc.contributor.authorArtús Suàrez, Lluís
dc.contributor.authorBalcells, David
dc.contributor.authorNova, Ainara
dc.date.accessioned2022-03-03T11:20:53Z
dc.date.available2022-03-03T11:20:53Z
dc.date.issued2021-12-14
dc.description.abstractThe deaminative hydrogenation of amides is one of the most convenient pathways for the synthesis of amines and alcohols. The ideal source of reducing equivalents for this reaction is molecular hydrogen, though, in practice, this approach requires high pressures and temperatures, with many catalysts achieving only small turnover numbers and frequencies. Nonetheless, during the last ten years, this feld has made major advances towards larger turnovers under milder conditions thanks to the development of bifunctional catalysts. These systems promote the heterolytic cleavage of hydrogen into proton and hydride by combining a basic ligand with an acidic metal centre. The present review focuses on the computational study of the reaction mechanism underlying bifunctional catalysis. This review is structured around the fundamental steps of this mechanism, namely the C=O and C–N hydrogenation of the amide, the C–N protonolysis of the hemiaminal, the C=O hydrogenation of the aldehyde, and the competition between hydrogen activation and catalyst deactivation. In line with the complexity of the mechanism, we also provide a perspective on the use of microkinetic models. Both Noyori- and Milstein-type catalysts are discussed and compared.en_US
dc.identifier.citationArtús Suàrez, Balcells, Nova. Computational Studies on the Mechanisms for Deaminative Amide Hydrogenation by Homogeneous Bifunctional Catalysts. Topics in catalysis. 2021:1-14en_US
dc.identifier.cristinIDFRIDAID 1972898
dc.identifier.doi10.1007/s11244-021-01542-w
dc.identifier.issn1022-5528
dc.identifier.issn1572-9028
dc.identifier.urihttps://hdl.handle.net/10037/24245
dc.language.isoengen_US
dc.publisherSpringeren_US
dc.relation.journalTopics in catalysis
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2021 The Author(s)en_US
dc.titleComputational Studies on the Mechanisms for Deaminative Amide Hydrogenation by Homogeneous Bifunctional Catalystsen_US
dc.type.versionpublishedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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