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Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations

[Image: see text] When and how do external electric fields (EEFs) lead to catalysis in the presence of a (polar or nonpolar) solvent? This is the question that is addressed here using a combination of molecular dynamics (MD) simulations, quantum mechanical/molecular mechanical calculations with EEF,...

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Bibliografiske detaljer
Udgivet i:J Am Chem Soc
Main Authors: Dutta Dubey, Kshatresh, Stuyver, Thijs, Kalita, Surajit, Shaik, Sason
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2020
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7304904/
https://ncbi.nlm.nih.gov/pubmed/32369357
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jacs.9b13029
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