artículo
Hydrogenation and hydration of carbon dioxide: a detailed characterization of the reaction mechanisms based on the reaction force and reaction electronic flux analyses
Fecha
2019Autor
Guzmán-Angel, Daniela
Gutiérrez Oliva, Soledad
Toro Labbé, Alejandro
Institución
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Insights into the mechanism of an S N2 reaction from the reaction force and the reaction electronic flux
Giri, Santanab; Echegaray, Eleonora; Ayers, Paul W.; Núñez Vásquez, Álvaro; Lund Plantat, Fernando; Toro Labbé, Alejandro (American Chemical Society, 2012)The mechanism of a simple S N2 reaction, viz; OH - + CH 3F = CH 3OH + F - has been studied within the framework of reaction force and reaction electronic flux. We have computationally investigated three different types of ...