Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/354577
Type: Artigo
Title: DFT exploration of mechanistic pathways of an aza-Morita–Baylis–Hillman reaction
Author: Batista, Ana P. de Lima
Coelho, Fernando
Braga, Ataualpa A. C.
Abstract: A new bimolecular pathway for a model aza-MBH reaction is presented and then explored in more details by DFT/M06-2X calculations. For this bimolecular pathway, explicit formic acid was considered in the rate-determining step showing the beneficial action from this additive, which plays a role as a co-catalyst. According to the current computations, this mechanistic cycle is a feasible pathway for the formation of the aza adduct and it explains the experimental detection of a key intermediate. A comparative analysis of the current results and previous ones reveals the substrate and medium dependence of the aza-MBH reaction. These factors lead to distinct pathways for the reaction, uncovering the complexity for conducting this reaction
Subject: Organocatálise
Country: Alemanha
Editor: Springer
Rights: Fechado
Identifier DOI: 10.1007/s00214-016-1946-1
Address: https://link.springer.com/article/10.1007%2Fs00214-016-1946-1
Date Issue: 2016
Appears in Collections:IQ - Artigos e Outros Documentos

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