Theoretical Study on Ruthenium-Catalyzed Hydrocarbamoylative Cyclization of 1,6-Diyne with Dimethylformamide
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https://figshare.com/articles/dataset/Theoretical_Study_on_Ruthenium-Catalyzed_Hydrocarbamoylative_Cyclization_of_1_6-Diyne_with_Dimethylformamide/4721239
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资源简介：
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.
创建时间：
2017-03-03
