DFT Case Study on the Comparison of Ruthenium-Catalyzed C–H Allylation, C–H Alkenylation, and Hydroarylation
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DOI: 10.1021/acsomega.1c06584
Abstract: Density functional calculations at the B3LYP-D3+IDSCRF/TZP-DKH(-dfg) level of theory have been performed to understand the mechanism of ruthenium-catalyzed C–H allylation reported in the literature in depth. The plausible pathway consisted of four sequential processes, including… read more here.
Keywords: hydroarylation; catalyzed allylation; ruthenium catalyzed; allylation ... See more keywords