Artículo
Symmetry-adapted reaction electronic flux in cycloaddition reactions
Fecha
2016Autor
Villegas-Escobar, Nery
Gutiérrez Oliva, Soledad
Toro Labbé, Alejandro
Vogt Geisse, Stefan Alexander
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 ...