Publications de Peter Rudolf Tentscher

Reactions of pyrrole, imidazole, and pyrazole with ozone: kinetics and mechanisms

Peter Rudolf Tentscher, Urs von Gunten, Sung Eun Lim

Five-membered nitrogen-containing heterocyclic compounds (azoles) belong to potential moieties in complex structures where transformations during ozonation can occur. This study focused on the azole-ozone chemistry of pyrrole, imidazole, and pyrazole as mo ...

ROYAL SOC CHEMISTRY2020

Micropollutant Oxidation Studied by Quantum Chemical Computations: Methodology and Applications to Thermodynamics, Kinetics, and Reaction Mechanisms

Peter Rudolf Tentscher, Urs von Gunten, Minju Lee

The abatement of organic micropollutants during oxidation processes has become an emerging issue for various urban water systems such as drinking water, wastewater, and water reuse. Reaction kinetics and mechanisms play an important role in terms of effici ...

AMER CHEMICAL SOC2019

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Jeremy Samuel Arey, Peter Rudolf Tentscher, Daniela Trogolo

Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...

AMER CHEMICAL SOC2019

Ozonation of Para-Substituted Phenolic Compounds Yields p-Benzoquinones, Other Cyclic α,β-Unsaturated Ketones, and Substituted Catechols

Peter Rudolf Tentscher, Urs von Gunten

Phenolic moieties are common functional groups in organic micropollutants and in dissolved organic matter, and are exposed to ozone during drinking water and wastewater ozonation. Although unsubstituted phenol is known to yield potentially genotoxic p-benz ...

2018

Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: Gas phase, linear solvent response, and non-linear response contributions

Jeremy Samuel Arey, Peter Rudolf Tentscher, Marianne Seijo, Jennifer Guerard

First principles simulations were used to predict aqueous one-electron oxidation potentials (E-ox) and associated half-cell reorganization energies (lambda(aq)) for aniline, phenol, methoxybenzene, imidazole, and dimethylsulfide. We employed quantum mechan ...

Royal Soc Chemistry2015

Exploring the aqueous vertical ionization of organic molecules by molecular simulation and liquid microjet photoelectron spectroscopy

Jeremy Samuel Arey, Peter Rudolf Tentscher, Jennifer Guerard

To study the influence of aqueous solvent on the electronic energy levels of dissolved organic molecules, we conducted liquid microjet photoelectron spectroscopy (PES) measurements of the aqueous vertical ionization energies (VIEaq) of aniline (7.49 eV), v ...

Amer Chemical Soc2015

Quantum chemical estimation of oxidation potentials of environmental organic contaminants in aqueous systems

Jeremy Samuel Arey, Peter Rudolf Tentscher, Jennifer Guerard

Amer Chemical Soc2014

Computational Quantum Chemical Studies on Radicals : from the Gas Phase to Aqueous Solution

Peter Rudolf Tentscher

Radicals play an important role in many areas of chemistry, such as atmospheric, aquatic, polymer, and biological, to name a few. Radicals are often highly reactive species which are short-lived and therefore harder to study by experimental techniques. In ...

EPFL2013

Oxidation of sulfonamide antibiotics: Aromatic nucleophilic substitution of an aniline radical cation

Jeremy Samuel Arey, Peter Rudolf Tentscher

Amer Chemical Soc2013

Aqueous Oxidation of Sulfonamide Antibiotics: Aromatic Nucleophilic Substitution of an Aniline Radical Cation

Jeremy Samuel Arey, Peter Rudolf Tentscher

Sulfonamide antibiotics are an important class of organic micropollutants in the aquatic environment. For several, sulfur dioxide extrusion products have been previously reported upon photochemical or dark oxidation. Using quantum chemical modeling calcula ...

2013

Reactivity of BrCl, Br2, BrOCl, Br2O and HOBr toward dimethenamid in solutions of bromide + aqueous free chlorine

Jeremy Samuel Arey, Peter Rudolf Tentscher

HOBr, formed via oxidation of bromide by free available chlorine (FAC), is frequently assumed to be the sole species responsible for generating brominated disinfection byproducts (DBPs). Our studies reveal that BrCl, Br-2, BrOCl, and Br2O can also serve as ...

Amer Chemical Soc2013

On the Nature of Interactions of Radicals with Polar Molecules

Jeremy Samuel Arey, Peter Rudolf Tentscher

Solvated radicals play an important role in many areas of chemistry, but to date, the nature of their interactions with polar solvent molecules lacks chemical interpretation. We present a computational quantum chemical analysis of the binding motives of bi ...

American Chemical Society2013

Binding in radical-solvent binary complexes: Benchmark energies and performance of approximate methods

Jeremy Samuel Arey, Peter Rudolf Tentscher

2013