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Concept

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Publications associées (14)

Ni-Based Nanoparticles Catalyzed Hydrodeoxygenation of Ketones, Ethers, and Phenols to (Cyclo) Aliphatic Compounds

Paul Joseph Dyson, Yelin Hu, Mingyang Liu

Catalytic hydrodeoxygenation is of prime importance in the valorization of biomass-based feedstocks to produce essential chemicals and fuels. To carry out this process in a more cost-effective and sustainable manner, the use of 3D-metal-based nanostructure ...

Amer Chemical Soc2023

Mechanistic Study of Diaryl Ether Bond Cleavage during Palladium-Catalyzed Lignin Hydrogenolysis

Jeremy Luterbacher

Hydrogenolysis has emerged as one of the most effective means of converting polymeric lignin into monoaromatic fragments of value. Reported yields may be higher than for other methods and can exceed the theoretical yields estimated from measures of the con ...

2020

Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

Berend Smit

In this work, a theoretical framework is developed to explain and predict changes in the product distribution of the propene dimerization reaction, which yields a mixture of C-6 olefin isomers, resulting from the use of different porous materials as cataly ...

American Chemical Society2017

Reaction between propargyl radical and 1,3-butadiene to form five to seven membered rings. Theoretical study

Daniela Trogolo

Propargyl radical addition to 1,3-butadiene seems to be a promising channel to form 5-, 6-, and 7-membered rings. These are important steps in the growth of polycyclic aromatic hydrocarbons and soot platelets. The reaction mechanism, involving 97 intermedi ...

Elsevier Science Inc2016

Nitrogen, Phosphorus, and Sulfur Co-Doped Hollow Carbon Shell as Superior Metal-Free Catalyst for Selective Oxidation of Aromatic Alkanes

Shuliang Yang, Li Peng

Metal-free heteroatom-doped carbocatalysts with a high surface area are desirable for catalytic reactions. In this study, we found an efficient strategy to prepare nitrogen, phosphorus, and sulfur co-doped hollow carbon shells (denote as NPS-HCS) with a su ...

Wiley-VCH Verlag GmbH2016

Modern computational approaches for quantifying inter- and intramolecular interactions

Jérôme Florian Gonthier

This thesis introduces modern computational approaches for quantifying and analyzing both intra- and intermolecular interactions. An original formalism to quantify intramolecular interactions ab initio is first introduced. Inspired from intermolecular Symm ...

EPFL2013

Branched Alkanes Have Contrasting Stabilities

Anne-Clémence Corminboeuf, Matthew Wodrich, Jérôme Florian Gonthier

Bond separation reactions of highly branched alkanes are used to assess (de)stabilizing interactions associated with various 1,3-nonbonded substituent patterns. While n- and singly methylated alkanes show positive bond separation energies (BSEs), which inc ...

American Chemical Society2010

"Functional Poly(ethylene glycol)": PEG-Based Random Copolymers with 1,2-Diol Side Chains and Terminal Amino Functionality

Frederik Roman Wurm

A series of poly(ethylene glycol-co-isopropylidene glyceryl glycidyl ether) (P(EO-co-IGG)) random copolymers with different fractions of 1,2-isopropylidene glyceryl glycidyl ether (IGG) units was synthesized. After acidic hydrolysis a new type of "function ...

American Chemical Society2010

Overcoming systematic DFT errors for hydrocarbon reaction energies

Anne-Clémence Corminboeuf, Matthew Wodrich

Despite the widespread use and numerous successful applications of density functional theory, descriptions of hydrocarbon reaction energies remain problematic. Illustrative examples include large underestimation of energies associated with alkane bond sepa ...

Springer-Verlag2010

Cyclization and Cycloaddition Reactions of Cyclopropyl Carbonyls and Imines

Jérôme Waser, Filippo De Simone

Activated cyclopropanes, such as vinyl and carbonyl cyclopropanes, are useful building blocks in organic chemistry due to their exceptional reactivity. This review focuses on the use of cyclopropyl carbonyls and imines in cyclization and cycloaddition reac ...

Georg Thieme Verlag2009

Hydrocarboxylation of Terminal Alkenes in Supercritical Carbon Dioxide

Gabor Laurenczy

The catalytic hydrocarboxylation of linear alkenes to carboxylic acids using supercritical carbon dioxide as a solvent was studied. High selectivities in acids have been obtained. The best results were achieved when adding a perfluorinated surfactant to th ...

2008

Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes

Anne-Clémence Corminboeuf, Matthew Wodrich, Daniel Filipe Dos Santos Alves Jana

Energies of alkanes computed with many popular and even newer density functionals are flawed by systematic errors, which become considerable with larger molecules. The same energies, however, are well described by post-Hartree-Fock methods. Similar DFT sho ...

2008

Stabilization mechanism of TiO2 on flexible fluorocarbon films as a functional photocatalyst

Albert Renken, Juan Kiwi, Lioubov Kiwi, Danièle Laub

The repetitive discoloration kinetics of the azo-dye Methyl Orange (taken as a model organic compound) was followed under solar simulated radiation (90 mW/cm2) to assess the performance of the TiO2/Tedlar® composite photocatalyst. The influence of solution ...

2006

Raman and fluorescence spectra of size-selected, matrix-isolated C14 and C18 neutral carbon clusters

The surface plasmon polariton-enhanced Raman spectra of size-selected, matrix-isolated C14 neutral clusters are presented along with the calculated vibrational frequencies for the ring and linear chain isomers. The Raman spectra show resonance enhancement ...

2001