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Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF(4)]

N- [Formula: see text]-butoxycarbonylation of amines in solution (water, organic solvents, or ionic liquids) is a common reaction for the preparation of drug molecules. To understand the reaction mechanism and the role of the solvent, quantum mechanical/molecular mechanical simulations using a polar...

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Detalles Bibliográficos
Autores principales:	Vázquez-Montelongo, Erik Antonio, Vázquez-Cervantes, José Enrique, Cisneros, G. Andrés
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6278528/ https://www.ncbi.nlm.nih.gov/pubmed/30384470 http://dx.doi.org/10.3390/molecules23112830

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