Blar i forfatter Artikler, rapporter og annet (kjemi) "Castro, Abril C"

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    • Bulky, electron-rich, renewable: analogues of Beller's phosphine for cross-couplings 

      van der Westhuizen, Danielle; Castro, Abril C; Hazari, Nilay; Gevorgyan, Ashot (Journal article; Tidsskriftartikkel; Peer reviewed, 2023-10-30)
      In recent years, considerable progress has been made in the conversion of biomass into renewable chemicals, yet the range of value-added products that can be formed from biomass remains relatively small. Herein, we demonstrate that molecules available from biomass serve as viable starting materials for the synthesis of phosphine ligands, which can be used in homogeneous catalysis. Specifically, ...

    • 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, ...