Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]
Description:
This article presents the use of AMOEBA-based polarizable ab initio AM/MM simulations to investigate the reaction mechanism of the N-tert-butoxycarbonylation of aniline in a water/1-ethyl, 3-methyl imidazolium/tetrafluoroborate mixture.
Date:
October 31, 2018
Creator:
Vázquez-Montelongo, Erik Antonio; Vázquez-Cervantes, José Enrique & Cisneros, Gerardo Andrés
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Partner:
UNT College of Science