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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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Publicado en:Chem Sci
Main Authors: Moors, Samuel L. C., Deraet, Xavier, Van Assche, Guy, Geerlings, Paul, De Proft, Frank
Formato: Artigo
Idioma:Inglês
Publicado: Royal Society of Chemistry 2017
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC5297940/
https://ncbi.nlm.nih.gov/pubmed/28451217
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c6sc03500k
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