Blar i forfatter Artikler, rapporter og annet (kjemi) "Balcells, David"

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    • First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics 

      Castro, Abril C; Balcells, David; Repisky, Michal; Helgaker, Trygve; Cascella, Michele (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 

      Artús Suàrez, Lluís; Jayarathne, Upul; Balcells, David; Bernskoetter, Wesley H.; Hazari, Nilay; Jaraiz, Martin; Nova, Ainara (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. ...