Potential of Mean Force Calculations for an S N 2 Fluorination Reaction in Five Different Imidazolium Ionic Liquid Solvents Using Quantum Mechanics/Molecular Mechanics Molecular Dynamics Simulations

The use of ionic liquids (ILs) as both catalysts and solvents in a wide range of chemical reactions has received considerable attention over the last few years due to their positive effects in enhancing reaction rates and selectivities. In this work, hybrid quantum mechanics/molecular mechanics (QM/...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	The journal of physical chemistry. B 2020-05, Vol.124 (21), p.4338-4357
Hauptverfasser:	Sánchez-Badillo, Joel, Gallo, Marco, Guirado-López, Ricardo A, González-García, Raúl
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!