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Publications associées (26)

Molecular mechanism of NDMA formation from N,N-dimethylsulfamide during ozonation: Quantum chemical insights into a bromide-catalyzed pathway

Urs von Gunten, Jeremy Samuel Arey, Daniela Trogolo, Michèle Bernadette Heeb, Brijesh Kumar Mishra

During ozonation of drinking water, the fungicide metabolite NN-dimethyIsulfamide (DMS) can be transformed into a highly toxic product, N-nitrosodimethylamine (NDMA). We used quantum chemical computations and stopped-flow experiments to evaluate a chemical ...

Amer Chemical Soc2015

Benchmark thermochemistry of chloramines, bromamines, and bromochloramines: Halogen oxidants stabilized by electron correlation

Jeremy Samuel Arey, Daniela Trogolo

Chloramines, bromamines, and bromochloramines are halogen-containing oxidants that arise from the reaction of hypohalous acids with ammonia in water. Although relevant to both water disinfection chemistry and biochemistry, these molecules are difficult to ...

Royal Soc Chemistry2015

Mechanistic Study on the Formation of Cl-/Br-/I-Trihalomethanes during Chlorination/Chloramination Combined with a Theoretical Cytotoxicity Evaluation

Urs von Gunten

Chlorination followed by chloramination can be used to mitigate the formation of potentially toxic iodinated disinfection byproducts (I-DBPs) while controlling the formation of regulated chloro-bromo-DBPs (Cl-/Br-DBPs). Water samples containing dissolved o ...

American Chemical Society2015

Reaction of bromine and chlorine with phenolic compounds and natural organic matter extracts - Electrophilic aromatic substitution and oxidation

Urs von Gunten, Eva Maria Rodriguez Franco

Phenolic compounds are known structural moieties of natural organic matter (NOM), and their reactivity is a key parameter for understanding the reactivity of NOM and the disinfection by-product formation during oxidative water treatment. In this study, spe ...

Elsevier2015

Oxidative treatment of bromide-containing waters: Formation of bromine and its reactions with inorganic and organic compounds - A critical review

Urs von Gunten, Michèle Bernadette Heeb, Saskia Gisela Zimmermann-Steffens

Bromide (Br-) is present in all water sources at concentrations ranging from similar to 10 to >1000 mu g L-1 in fresh waters and about 67 mg L-1 in seawater. During oxidative water treatment bromide is oxidized to hypobromous acid/hypobromite (HOBr/OBr-) a ...

Elsevier2014

Intricacies of Describing Weak Interactions involving Halogen Atoms within Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Manuel Dömer

In this work we assess the performance of different dispersion-corrected DFT approaches (M06, M06-2X, DFT-D3 and DCACP) in reproducing high-level wave function based benchmark calculations on the weakly bound halogen dimers (X2)2 and X2-Ar (for X=F,Cl,Br,I ...

Amer Chemical Soc2013

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