Polarizable <i>ab initio</i> QM/MM Study of the Reaction Mechanism of <i>N</i>-<i>tert</i>-Butyloxycarbonylation of Aniline in [EMIm][BF<sub>4</sub>]

Polarizable <i>ab initio</i> QM/MM Study of the Reaction Mechanism of <i>N</i>-<i>tert</i>-Butyloxycarbonylation of Aniline in [EMIm][BF<sub>4</sub>]

<i>N</i>-<inline-formula><math display="inline"><semantics><mrow><mi>t</mi> <mi>e</mi> <mi>r</mi> <mi>t</mi></mrow></semantics></math></inline-formula>-butoxycarbonylation of amines...

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Bibliographic Details
Main Authors: Erik Antonio Vázquez-Montelongo, José Enrique Vázquez-Cervantes, G. Andrés Cisneros
Format: Article
Language:English
Published: MDPI AG 2018-10-01
Series:Molecules
Subjects:
QM/MM
minimum energy path
topological analysis
non–covalent interactions
Online Access:https://www.mdpi.com/1420-3049/23/11/2830

Internet

https://www.mdpi.com/1420-3049/23/11/2830

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