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,...

Descripción completa

Detalles Bibliográficos
Autores principales: Dutta Dubey, Kshatresh, Stuyver, Thijs, Kalita, Surajit, Shaik, Sason
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7304904/
https://www.ncbi.nlm.nih.gov/pubmed/32369357
http://dx.doi.org/10.1021/jacs.9b13029

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7304904/
https://www.ncbi.nlm.nih.gov/pubmed/32369357
http://dx.doi.org/10.1021/jacs.9b13029

Ejemplares similares