3 years ago

A Computational Investigation of the Ligand-Controlled Cu-Catalyzed Site-Selective Propargylation and Allenylation of Carbonyl Compounds

A Computational Investigation of the Ligand-Controlled Cu-Catalyzed Site-Selective Propargylation and Allenylation of Carbonyl Compounds
Nitinchandra D. Patel, Avery C. Sader, Carl A. Busacca, Chris H. Senanayake, Osvaldo Gutierrez, Keith R. Fandrick, Marisa Kozlowski, Daniel R. Fandrick, Yike Zou
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.

Publisher URL: http://dx.doi.org/10.1021/acs.orglett.7b02845

DOI: 10.1021/acs.orglett.7b02845

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