The use of alternative solvents in the iridium-catalysed hydrogen isotope exchange reaction with developing phosphine/NHC Ir(I) complexes has identified reaction media which are more widely applicable and industrially acceptable than the commonly employed chlorinated solvent, dichloromethane. Deuterium incorporation into a variety of substrates has proceeded to deliver high levels of labelling (and regioselectivity) in the presence of low catalyst loadings and over short reaction times. The preparative outputs have been complemented by DFT studies to explore ligand orientation, as well as solvent and substrate binding energies within the catalyst system.
Superelectrophiles: Formamides were designed that when treated with triflic anhydride would be transformed into superelectrophilic amidine dications. These dications were so electrophilic that they underwent in situ dealkylation by the triflate anion (see scheme; Tf = trifluoromethanesulfonyl). DFT calculations were used to determine the mechanistic details of the dealkylation reaction.
Superelektrophile: Formamide, die bei der Behandlung mit Trifluormethansulfonsäureanhydrid (Tf2O) superelektrophile Amidin‐Dikationen ergeben, wurden entworfen. Die Dikationen waren so elektrophil, dass sie in situ durch das Triflat‐Anion desalkyliert wurden (siehe Schema). Mithilfe von DFT‐Rechnungen wurden die mechanistischen Details der Desalkylierung ermittelt.
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