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

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.

SUBMITTER: Zou Y

PROVIDER: S-EPMC5718194 | biostudies-literature | 2017 Nov

REPOSITORIES: biostudies-literature

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

Zou Yike Y Gutierrez Osvaldo O Sader Avery C AC Patel Nitinchandra D ND Fandrick Daniel R DR Busacca Carl A CA Fandrick Keith R KR Kozlowski Marisa M Senanayake Chris H CH

Organic letters 20171102 22

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. ...[more]

PMID: 29095633

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