Abstract
The reaction mechanism of ruthenium-catalyzed hydrocarbamoylative cyclization of diynes with dimethylformamide was studied by computation of model complexes using the density functional theory (DFT) method. Based on the DFT calculations, a plausible mechanism is proposed, involving oxidative coupling of a diyne catalyzed by CpRuH (Cp = η5-C5H5), C–H bond-forming reductive elimination, dimethylformamide insertion, and β-H elimination.
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