Reactivity and structure of derivatives of 2-hydroxy-1,4-naphthoquinone (lawsone)
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Authors
Lamoureux Lamontagne, Guy
Pérez Sánchez, Alice Lorena
Araya Marchena, Mario Esteban
Agüero Robles, Christian Gerardo
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Abstract
The structures of two derivatives of 2-hydroxy-1,4-naphthoquinone (lawsone) are examined using the density functional theory (DFT) hybrid functional B3LYP. Using the optimized structure of lawsone acetate, the reactivity of acyl transfer is described. Also, the nucleophilicity of the conjugate base of lawsone is predicted using the conceptual descriptors related to softness within the DFT framework
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Keywords
Naphthoquinone, Active ester, Enolate alkylation
Citation
http://onlinelibrary.wiley.com/doi/10.1002/poc.1435/abstract