Now showing items 1-2 of 2

    • Carbon-carbon bonds with CO2: Insights from computational studies 

      Obst, Marc Ferry; Pavlovic, Ljiljana; Hopmann, Kathrin Helen (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-02-17)
      In this mini-review, we provide an overview of recent computational studies on homogeneous transition metal-catalyzed carbon-carbon bond formation with CO2. We cover substitution and addition reactions involving different metals (mainly Ni, Rh, Cu) and substrates (alkanes, alkenes, alkynes, arenes) with focus on the mechanistic details. The CO2 insertion step is generally found to be rate-limiting. ...
    • Rhodium-Catalyzed Hydrocarboxylation: Mechanistic Analysis Reveals Unusual Transition State for Carbon–Carbon Bond Formation 

      Pavlovic, Ljiljana; Vaitla, Janakiram; Bayer, Annette; Hopmann, Kathrin Helen (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-03-12)
      The mechanism of rhodium-COD-catalyzed hydrocarboxylation of styrene derivatives and α,β-unsaturated carbonyl compounds with CO<sub>2</sub> has been investigated using density functional theory (PBE-D2/IEFPCM). The calculations support a catalytic cycle as originally proposed by Mikami and co-workers including β-hydride elimination, insertion of the unsaturated substrate into a rhodium–hydride bond, ...