Publications related to Thermodynamic versus kinetic reaction control

Natural Product Synthesis Enabled by Domino Processes Incorporating a 1,2-Rearrangement Step

The art of natural product total synthesis is closely associated with two major determinants: the development/application of novel chemical reactions and the innovation in strategic use of classic organic reactions. While purposely seeking/applying a new s ...

2021

The stereodynamics of ion forming reactions

Andreas Osterwalder, Sean Dennis Steven Gordon

Energy transfer reactions occur in all areas of chemistry. One fundamental form of this is demonstrated by reactions in which an electronically excited atom transfers energy to a neutral, resulting in spontaneous ionisation, potentially combined with compl ...

2020

Crossed Molecular Beams and Theoretical Studies of the O(P-3)+1,2-Butadiene Reaction: Dominant Formation of Propene plus CO and Ethylidene plus Ketene Molecular Channels

Silvia Tanteri, Adriana Caracciolo

Detailed understanding of the mechanism of the combustion relevant multichannel reactions of O(P-3) with unsaturated hydrocarbons (UHs) requires the identification of all primary reaction products, the determination of their branching ratios and assessment ...

CHINESE PHYSICAL SOC2019

Towards comprehensive and consistent kinetic models of metabolism under uncertainty

Tuure Eelis Hameri

Metabolism is the sum of the chemical interactions occurring inside a cell that process nutrients into cellular constituents and energy. Research in the recent decades has enabled the characterization of metabolic reaction networks for multiple organisms. ...

EPFL2019

Mechanistic implications of lanthanum-modification on gold-catalyzed formic acid decomposition under SCR-relevant conditions

Oliver Kröcher, Davide Ferri

The use of formate-based ammonia precursors as alternatives to urea in the selective catalytic reduction (SCR) process requires that formic acid released upon their thermolysis in the hot exhaust is rapidly decomposed to carbon dioxide. This work aims at t ...

ELSEVIER SCIENCE BV2019

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

Unexpected Indirect Dynamics in Base-Induced Elimination

Eduardo Carrascosa Casado

Base-induced elimination (E2) and bimolecular nucleophilic substitution (S(N)2) are two of the most versatile reactions that are important in preparative organic chemistry. These stereospecific reactions are often found in direct competition with each othe ...

AMER CHEMICAL SOC2019

Protection Group Effects During α,γ-Diol Lignin Stabilization Promote High-Selectivity Monomer Production

Jeremy Luterbacher, Wu Lan, Masoud Talebi Amiri, Christopher Marc Hunston

Protection groups were introduced during biomass pretreatment to stabilize lignin's α,γ-diol group during its extraction and prevent its condensation. Acetaldehyde and propionaldehyde stabilized the α,γ-diol without any aromatic ring alkylation, which sign ...

Wiley-VCH Verlag GmbH2018

Catalyst design for the transformation of CO2 into value-added products

Felix Daniel Bobbink

The mass-utilization of fossil resources has led to a dramatic increase in carbon dioxide (CO2) production, most of which is released directly into the Earth's atmosphere, resulting in global warming. Efforts to contain CO2 emissions and to capture, store ...

EPFL2018

Medium-Ring Effects on the Endo/Exo Selectivity of the Organocatalytic Intramolecular Diels-Alder Reaction

Esra Bozkurt

The intramolecular Diels-Alder reaction has been used as a powerful method to access the tricyclic core of the eunicellin natural products from a number of 9-membered-ring precursors. The endo/exo selectivity of this reaction can be controlled through a re ...

Amer Chemical Soc2015

Asymmetric Rhodium(I)-Catalyzed C-C Activations with Zwitterionic Bis-phospholane Ligands

Nicolai Cramer

The development of unconventional ligand scaffolds is an important aspect to alter reaction pathways of transition-metal-catalyzed reactions. The nature of the counterion of cationic metal complexes plays an important role in the catalyst reactivity. We he ...

Amer Chemical Soc2014

Incremental model identification of gas-liquid reaction systems

Dominique Bonvin, Julien Léo Billeter, Sriniketh Srinivasan

Identification of kinetic models is an important task for monitoring, control and optimization of industrial processes. Kinetic models are often based on first principles, which describe the evolution of the states – numbers of moles, temperature and volum ...

2013

β-Molybdenum nitride: synthesis mechanism and catalytic response in the gas phase hydrogenation of p-chloronitrobenzene

Lioubov Kiwi, Fernando Cardenas Lizana

A temperature programmed treatment of MoO3 in flowing N-2 + H-2 has been employed to prepare beta-phase molybdenum nitride (beta-Mo2N) which has been used to promote, for the first time, the catalytic hydrogenation of p-chloronitrobenzene. The reduction/ni ...

2011

Intensification of Gas/Liquid Chemical Synthesis Using Microreactors and New Operating Windows

Anne-Laure Dessimoz

Process intensification is a vibrating topic in the field of chemical engineering. Its aim is to develop processes and methods with increased performance for a given chemical transformation at decreased energy consumption and waste production. Among all me ...

EPFL2011

Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes

Ivano Tavernelli

The thermochem. of the RuO42- + MnO4- RuO4- + MnO42- redox reaction in aq. soln. is studied by sep. d.-functional-based ab initio mol.-dynamics simulations of the component half reactions RuO42- -> RuO4- + e- and MnO42- -> MnO4- + e-. We compare the result ...

2005

The synthesis and characterisation of bis(phosphane)-linked (eta(6)-p-cymene)ruthenium(II)-borane compounds

Paul Joseph Dyson, Rosario Scopelliti

The reaction of [(η6-p-cymene)RuCl2]2 with some bis(phosphane) ligands (dppm, dppe, dppv, dppa, dpp14b, dppf) has been investigated. In general mixtures of products were obtained, although the pendant phosphane complexes [( ...

2005