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An interacting quantum atom study of model S(N)2 reactions (X(–)···CH(3)X, X = F, Cl, Br, and I)

The quantum chemical topology method has been used to analyze the energetic profiles in the X(–) + CH(3)X → XCH(3) + X(–)S(N)2 reactions, with X = F, Cl, Br, and I. The evolution of the electron density properties at the BCPs along the reaction coordinate has been analysed. The interacting quantum a...

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Detalles Bibliográficos
Autores principales:	Alkorta, Ibon, Thacker, Joseph C. R., Popelier, Paul L. A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2017
Materias:	Full Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5836863/ https://www.ncbi.nlm.nih.gov/pubmed/29125196 http://dx.doi.org/10.1002/jcc.25098

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