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Xavier Deraet

As seen in: Royal Society of Chemistry, Chemistry World
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Articles by Xavier Deraet

The Electrophilic Aromatic Bromination of Benzenes: Mechanistic and Regioselective Insights from Density Functional Theory

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By Xavier Deraet, Ruben Van Lommel, Veronique Van Speybroeck, Eline Desmedt
| Royal Society of Chemistry Verified
The Electrophilic Aromatic Bromination of Benzenes: Mechanistic and Regioselective Insights from Density Functional Theory The electrophilic aromatic substitution of benzenes is part of any undergraduate organic chemistry textbook, yet the mechanism, and more precisely the Wheland intermediate, remains a matter of debate. In this paper, we have computed different reaction paths for the bromination of benzene, anisole and nitrobenzene at the B97X-D/cc-pVTZ level of theory.
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Aromatic sulfonation with sulfur trioxide: mechanism and kinetic model

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By Samuel Moors, Xavier Deraet, Guy Van Assche, Paul Geerlings, Vrije Universiteit Brussel, Eenheid Algemene Chemie
| Chemistry World Verified
Electrophilic aromatic sulfonation of benzene with sulfur trioxide is studied with ab initio molecular dynamics simulations in gas phase, and in explicit noncomplexing (CCl F) and complexing (CH NO ) solvent models. We investigate different possible reaction pathways, the number of SO molecules participating in the reaction, and the influence of the solvent. Our simulations confirm the existence of a low-energy concerted pathway with formation of a cyclic transition state with two SO molecules.
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