English
norskBlar i forfatter "Balcells, David"
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Computational Studies on the Mechanisms for Deaminative Amide Hydrogenation by Homogeneous Bifunctional Catalysts
(Journal article; Tidsskriftartikkel; Peer reviewed, 2021-12-14)The 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 ... -
First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics
(Journal article; Tidsskriftartikkel; Peer reviewed, 2020-11-23)<sup>1</sup>H NMR spectroscopy has become an important technique for the characterization of transition-metal hydride complexes, whose metal-bound hydrides are often difficult to locate by X-ray diffraction. In this regard, the accurate prediction of <sup>1</sup>H NMR chemical shifts provides a useful, but challenging, strategy to help in the interpretation of the experimental spectra. In this work, ... -
Rational selection of co-catalysts for the deaminative hydrogenation of amides
(Journal article; Tidsskriftartikkel; Peer reviewed, 2020-01-20)The catalytic hydrogenation of amides is an atom economical method to synthesize amines. Previously, it was serendipitously discovered that the combination of a secondary amide co-catalyst with (<sup>iPr</sup>PNP)Fe(H)(CO) (<sup>iPr</sup>PNP = N[CH<sub>2</sub>CH<sub>2</sub>(P<sup>i</sup>Pr<sub>2</sub>)]<sub>2</sub>−), results in a highly active base metal system for deaminative amide hydrogenation. ...
