Browsing by Author "6b1d6d33-729a-4463-b879-adf509af984a"

Now showing items 1-5 of 5

    • Meisenheimer complexes as hidden intermediates in the aza-SNAr mechanism 
      Ormazábal-Toledo, Rodrigo; Richter, Sebastián; Robles Navarro, Andrés; Maulén Jara, Boris; Matute, Ricardo A.; Gallardo Fuentes, Sebastián (Royal Society of Chemistry, 2020)
      In this work we report a computational study about the aza-SNAr mechanism in fluorine- and chlorine-containing azines with the aim to unravel the physical factors that determine the reactivity patterns in these heterocycles ...
    • On the mechanism of CO2 electro-cycloaddition to propylene oxides 
      Gallardo Fuentes, Sebastián; Contreras Ramos, Renato; Isaacs, Mauricio; Honores, Jessica; Quezada, Diego; Landaeta, Esteban; Ormazábal Toledo, Rodrigo (Elsevier, 2016)
      We herein present a systematic study on the mechanism of CO2 electro-cycloaddition to propylene oxide, using both experimental and theoretical procedures. The study considers the analysis of mild and sustainable conditions ...
    • Reduction over condensation of carbonyl compounds through a transient hemiaminal intermediate using hydrazine 
      Vilches Herrera, Marcelo; Gallardo Fuentes, Sebastián; Aravena Opitz, Mauricio; Yáñez Sánchez, Mauricio; Jiao, Haijun; Holz, Jens; Börner, Armin; Lühr, Susan (American Chemical Society, 2020)
      Reduction of carbonyl moieties to the corresponding alcohol using simply hydrazine hydrate has been considerably unfeasible until now due to the well-known condensation reaction. However, herein, we report that using an ...
    • Theoretical insights into the activation of N2O by a model Frustrated Lewis Pair. An ab-initio metadynamics study 
      Gallardo Fuentes, Sebastián; Ormazábal Toledo, Rodrigo (Elsevier, 2020)
      Frustrated Lewis Pairs (FLPs) are a prominent class of substances capable of activation of small molecules. Albeit several experimental and theoretical studies devoted to the activation of greenhouse gases were recently ...
    • Unraveling the selectivity patterns in phosphine-catalyzed annulations of azomethine imines and allenoates 
      Gallardo Fuentes, Sebastián; Ormazabal Toledo, Rodrigo; Fernández, Israel (American Chemical Society, 2020)
      The mechanism and selectivity of phosphine-catalyzed [3 + 2] and [3 + 3] annulations of azomethine imines and allenoates have been computationally studied. Exploration of the potential energy surface reveals that the ...