Artículo

A computational study of SF5-substituted carbocations

Borosky, Gabriela LeonorIcon ; Laali, Kenneth K.
Fecha de publicación: 05/2017
Editorial: Elsevier Science Sa
Revista: Journal of Fluorine Chemistry
ISSN: 0022-1139
Idioma: Inglés
Tipo de recurso: Artículo publicado
Clasificación temática:

Resumen

The effect of the SF5 group as a substituent on various classes of carbocation was probed computationally employing DFT to examine geometrical changes, relative energies, and charge delocalization modes. Relative electron withdrawing power of the SF5 group was compared with CF3, NO2, CN, and SCF3 through isodesmic reactions. NPA charge densities were employed to gauge the influence of SF5 group on the charge delocalization modes in the carbocations.
Palabras clave: Carbocations , Charge Delocalization Modes , Giao-Dft , Substituent Effects , The Sf5 Group
 
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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
Identificadores
URI: http://hdl.handle.net/11336/64059
DOI: https://dx.doi.org/10.1016/j.jfluchem.2017.04.002
URL: https://www.sciencedirect.com/science/article/pii/S0022113917300945
Colecciones
Articulos(INFIQC)
Articulos de INST.DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Citación
Borosky, Gabriela Leonor; Laali, Kenneth K.; A computational study of SF5-substituted carbocations; Elsevier Science Sa; Journal of Fluorine Chemistry; 197; 5-2017; 118-133
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