Matches in SemOpenAlex for { <https://semopenalex.org/work/W4308684248> ?p ?o ?g. }
- W4308684248 abstract "For decades, N2 activation and functionalization have required the use of transition metal complexes. Thus, it is one of the most challenging projects to activate the abundant dinitrogen through metal-free systems under mild conditions. Here, we demonstrate a proof-of-concept study on the catalytic hydrogenation of dinitrogen (with activation energy as low as 15.3 kcal mol-1 ) initiated by a dual Lewis acid (DLA) via density functional theory (DFT) calculations. In addition, such a DLA could be also used to activate a series of small molecules including carbon dioxide, formaldehyde, N-ethylenemethylamine, and acetonitrile. It is found that aromaticity plays an important role in stabilizing intermediates and products. Our findings provide an alternative approach to N2 activation and functionalization, highlighting a great potential of DLA for small molecule activation." @default.
- W4308684248 created "2022-11-14" @default.
- W4308684248 creator A5003303053 @default.
- W4308684248 creator A5012980782 @default.
- W4308684248 date "2022-11-24" @default.
- W4308684248 modified "2023-10-17" @default.
- W4308684248 title "Predicting Small Molecule Activation including Catalytic Hydrogenation of Dinitrogen Promoted by a Dual Lewis Acid" @default.
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