The DFT calculations of the simplified model of the asymmetric Suzuki–Miyaura coupling reaction were performed at the M062x/LANL2DZ theory level at first. It was found that enantioselective reactions mediated by the palladium complexes of chiral C,P-ligands follow a four-stage mechanism similar to that proposed previously as one of the most credible mechanisms. It should be underlined that the presence of substituents in the substrates and the chiral ligand at ortho positions determines the energies of possible diastereoisomeric transition states and intermediates in initial reaction steps. This suggests that, in practice, a sharp selection of theoretically possible paths of chirality transfer from the catalyst to the product should have a place and, therefore, the absolute configuration of the formed atropisomeric product is defined and can be predicted.
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Abstract Purpose Overcoming the flaws of current data management conditions in head and neck oncology could enable integrated informatio...
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Vol.83 No.3 from #AlexandrosSfakianakis via Alexandros G.Sfakianakis on Inoreader http://ift.tt/1TkQfWM via IFTTT
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Small size of metastatic lymph nodes with extracapsular spread greatly impacts treatment outcomes in oral squamous cell carcinoma patie...
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Resistance to cancer chemotherapies leads to deadly consequences, yet current research focuses only on the roles of somatically acquired mut...
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RT @ecancer_espanol : Abiraterone for metastatic, hormone sensitive, prostate cancer https://t.co/xa9jVlFrCg https://t.co/dj5XAacWCF fro...
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