A Computational Investigation of the Ligand-Controlled Cu-Catalyzed Site-Selective Propargylation and Allenylation of Carbonyl Compounds.
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abstract
A copper-catalyzed site-selective propargylation/allenylation reaction toward carbonyl compounds has been mechanistically investigated using a computational approach. Different reaction pathways and catalytic cycles were investigated. Control of the site selectivity arises from a destabilizing interaction introduced by the phenyl-substituted ligand.
Zou, Y., Gutierrez, O., Sader, A. C., Patel, N. D., Fandrick, D. R., Busacca, C. A., ... Senanayake, C. H.
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Zou, Yike||Gutierrez, Osvaldo||Sader, Avery C||Patel, Nitinchandra D||Fandrick, Daniel R||Busacca, Carl A||Fandrick, Keith R||Kozlowski, Marisa||Senanayake, Chris H
