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Aromatic sulfonation with sulfur trioxide: mechanism and kinetic model

Electrophilic aromatic sulfonation of benzene with sulfur trioxide is studied with ab initio molecular dynamics simulations in gas phase, and in explicit noncomplexing (CCl(3)F) and complexing (CH(3)NO(2)) solvent models. We investigate different possible reaction pathways, the number of SO(3) molec...

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Detalles Bibliográficos
Autores principales:	Moors, Samuel L. C., Deraet, Xavier, Van Assche, Guy, Geerlings, Paul, De Proft, Frank
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Royal Society of Chemistry 2017
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5297940/ https://www.ncbi.nlm.nih.gov/pubmed/28451217 http://dx.doi.org/10.1039/c6sc03500k

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