Solvent Effects in the Regioselective N-Functionalization of Tautomerizable Heterocycles Catalyzed by Methyl Trifluoromethanesulfonate: A Density Functional Theory Study with Implicit Solvent Model

Solvent Effects in the Regioselective N-Functionalization of Tautomerizable Heterocycles Catalyzed by Methyl Trifluoromethanesulfonate: A Density Functional Theory Study with Implicit Solvent Model

Methyl trifluoromethanesulfonate was found to catalyze the reaction of the nucleophilic substitution of the hydroxyl group of alcohols by <i>N</i>-heterocycles followed by <i>X</i>- to <i>N</i>- alkyl group migration (<i>X</i> = O, S) to obtain <i&g...

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Bibliographic Details
Main Authors: Nelson H. Morgon, Srijit Biswas, Surajit Duari, Aguinaldo R. de Souza
Format: Article
Language:English
Published: MDPI AG 2022-09-01
Series:Computation
Subjects:
methyl trifluoromethanesulfonate
solvent effects
density functional theory
potential energy surface
Online Access:https://www.mdpi.com/2079-3197/10/10/172

Internet

https://www.mdpi.com/2079-3197/10/10/172

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