Abstract Metal–organic frameworks (MOFs) show great prospect as catalysts and catalyst support materials. Yet, studies that address their dynamic, kinetic, and mechanistic role in target reactions are scarce. In this study, an exceptionally stable MOF catalyst consisting of Pt nanoparticles (NPs) embedded in a Zr-based UiO-67 MOF was subject to …
Abstract The catalytic hydrogenation of amides is an atom economical method to synthesize amines. Previously, it was serendipitously discovered that the combination of a secondary amide co-catalyst with (iPrPNP)Fe(H)(CO) (iPrPNP = N[CH2CH2(PiPr2)]2−), results in a highly active base metal system for deaminative amide hydrogenation. Here, we use DFT to develop …
Abstract A range of hitherto unexplored biomass‐derived chemicals have been evaluated as new sustainable solvents for a large variety of CO2‐based carboxylation reactions. Known biomass‐derived solvents (biosolvents) are also included in the study and the results are compared with commonly used solvents for the reactions. Biosolvents can be efficiently applied …
A one year researcher position in electrocatalytic CO2 reduction is now opening at the University of Bergen (Norway). You can apply here until the 29th of January.
Abstract The copper-NHC-catalyzed carboxylation of organoboranes with CO2 was investigated using computational and experimental methods. The DFT and DLPNO-CCSD(T) results indicate that nonbenzylic substrates are converted via an inner-sphere carboxylation of an organocopper intermediate, whereas benzylic substrates may simultaneously proceed along both inner- and outer-sphere CO2 insertion pathways. Interestingly, the computations predict …
