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Matthew Wodrich

Cette personne a quitté l’EPFL

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Publications associées (86)

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Covalent Capture of Nitrous Oxide by N-Heterocyclic Carbenes

Rosario Scopelliti, Kay Severin, Matthew Wodrich, Euro Solari, Alexander Tskhovrebov

A good catch: N-heterocyclic carbenes (NHCs) form stable adducts with nitrous oxide (N2O) under mild reaction conditions. The adducts display unique reactivity as evidenced by an alkylation reaction which leads to a rupture of the NN bond. ...

Wiley-Blackwell2012

A β-Carbon elimination strategy for convenient in situ access to cyclopentadienyl metal complexes

Gints Smits, Anne-Clémence Corminboeuf, Nicolai Cramer, Matthew Wodrich, Benoît Daniel Bertrand Audic

The electronic and steric properties of tailored cyclopentadienyl (Cp) ligands are powerful handles to modulate the catalytic properties of their metal complexes. This requires the individual preparation, purification and storage of each ligand/metal combi ...

2017

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

Toward Functional Type III [Fe]-Hydrogenase Biomimics for H2 Activation: Insights from Computation

Xile Hu, Anne-Clémence Corminboeuf, Matthew Wodrich

The chemistry of [Fe]-hydrogenase has attracted significant interest due to its ability to activate molecular hydrogen. The intriguing properties of this enzyme have prompted the synthesis of numerous small molecule mimics aimed at activating H2. Despite c ...

Wiley-V C H Verlag Gmbh2015

Data Mining the C-C Cross-Coupling Genome

Anne-Clémence Corminboeuf, Matthew Wodrich, Alberto Fabrizio, Benjamin André René Meyer, Boodsarin Sawatlon

The speed and precision of machine-learning (ML) techniques in determining quantum chemical properties has resulted in a considerable computational speed up in comparison to traditional quantum chemical methods, and now allows a desired property of thousan ...

Wiley-VCH Verlag2019

Structure-Correlation Principles Connecting Ground State Properties and Reaction Barrier Heights for the Cope Rearrangement of Semibullvalenes

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

A direct relationship exists between the properties of substituted semibullvalenes and their Cope rearrangement activation barrier. This unique correlation not only enables the determination of kinetic data from ground state information, but also provides ...

American Chemical Society2012

Iron Pincer Complexes as Catalysts and Intermediates in Alkyl Aryl Kumada Coupling Reactions

Rosario Scopelliti, Xile Hu, Matthew Wodrich, Gerald Bauer

Iron-catalyzed alkylaryl Kumada coupling has developed into an efficient synthetic method, yet its mechanism remains vague. Here, we apply a bis(oxazolinylphenyl)amido pincer ligand (Bopa) to stabilize the catalytically active Fe center, resulting in isola ...

American Chemical Society2015

Natural inspirations for metal–ligand cooperative catalysis

Xile Hu, Matthew Wodrich

In conventional homogeneous catalysis, supporting ligands act as spectators that do not interact directly with substrates. However, in metal–ligand cooperative catalysis, ligands are involved in facilitating reaction pathways that would be less favourable ...

2017

Ligand-Controlled Regiodivergent Pathways of Rhodium(III)-Catalyzed Dihydroisoquinolone Synthesis: Experimental and Computational Studies of Different Cyclopentadienyl Ligands

Anne-Clémence Corminboeuf, Nicolai Cramer, Matthew Wodrich, Jérôme Florian Gonthier, Baihua Ye

Rh-III-catalyzed directed C-H functionalizations of arylhydroxamates have become a valuable synthetic tool. To date, the regioselectivity of the insertion of the unsaturated acceptor into the common cyclometalated intermediate was dependent solely on intri ...

Wiley-V C H Verlag Gmbh2014

Capturing Dichotomic Solvent Behavior in Solute−Solvent Reactions with Neural Network Potentials

Anne-Clémence Corminboeuf, Matthew Wodrich, Shubhajit Das, Veronika Juraskova, Frédéric Célerse

Simulations of chemical reactivity in condensed phase systems represent an ongoing challenge in computational chemistry, where traditional quantum chemical approaches typically struggle with both the size of the system and the potential complexity of the r ...

American Chemical Society (ACS)2024

Theory-guided development of homogeneous catalysts for the reduction of CO2 to formate, formaldehyde, and methanol derivatives

Anne-Clémence Corminboeuf, Matthew Wodrich, Shubhajit Das

The stepwise catalytic reduction of carbon dioxide (CO2) to formic acid, formaldehyde, and methanol opens non-fossil pathways to important platform chemicals. The present article aims at identifying molecular control parameters to steer the selectivity to ...

2023

Homologation of Alkenyl Carbonyls via a Cyclopropanation/Light-Mediated Selective CÀ C Cleavage Strategy

Duncan Keith Brownsey, Jérôme Waser, Matthew Wodrich, Vu Trung Tin Nguyen

We report herein our studies on the direct photoactivation of carbonyl cyclopropanes to give biradical intermediates, leading to selective cleavage of the more substituted carbon-carbon bond. Depending on the substrate structure, extended alkenes were isol ...

Wiley2024

Reconstitution of [Fe]-hydrogenase using model complexes

Xile Hu, Matthew Wodrich, Dafa Chen, Tao Xu

[Fe]-Hydrogenase catalyses the reversible hydrogenation of a methenyltetrahydromethanopterin substrate, which is an intermediate step during the methanogenesis from CO2 and H-2. The active site contains an iron-guanylylpyridinol cofactor, in which Fe2+ is ...

Nature Publishing Group2015

Nickel pincer model of the active site of lactate racemase involves ligand participation in hydride transfer

Rosario Scopelliti, Xile Hu, Anne-Clémence Corminboeuf, Matthew Wodrich, Tao Xu

Pincer complexes are widely applied in homogeneous catalysis. However, only very recently has the first pincer complex been discovered in the active site of a metalloenzyme, namely, lactate racemase. Here, we report a synthetic model of the active site of ...

Natl Acad Sciences2017

Photocatalyzed [2σ + 2σ] and [2σ + 2π] Cycloadditions for the Synthesis of Bicyclo[3.1.1]heptanes and 5- or 6-Membered Carbocycles

Jérôme Waser, Matthew Wodrich, Vu Trung Tin Nguyen

We report the use of photocatalysis for the homolytic ring-opening of carbonyl cyclopropanes. In contrast to previous studies, our approach does not require a metal cocatalyst or a strong reductant. The carbonyl cyclopropanes can be employed for both [2σ + ...

2023

Principles of electron capture and transfer dissociation mass spectrometry applied to peptide and protein structure analysis

Yury Tsybin, Matthew Wodrich, Konstantin Zhurov, Luca Fornelli, Unige Anna Laskay

This tutorial review describes the principles and practices of electron capture and transfer dissociation (ECD/ETD or ExD) mass spectrometry (MS) employed for peptide and protein structure analysis. ExD MS relies on interactions between gas phase peptide o ...

Royal Society of Chemistry2013

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

Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions

Thanapat Worakul, Anne-Clémence Corminboeuf, Matthew Wodrich, Rubén Laplaza Solanas, Shubhajit Das

Molecular volcano plots, which facilitate the rapid prediction of the activity and selectivity of prospective catalysts, have emerged as powerful tools for computational catalysis. Here, we integrate microkinetic modeling into the volcano plot framework to ...

Amer Chemical Soc2024

A catalytically active [Mn]-hydrogenase incorporating a non-native metal cofactor

Xile Hu, Farzaneh Fadaei Tirani, Matthew Wodrich, Huijie Pan

Nature carefully selects specific metal ions for incorporation into the enzymes that catalyse the chemical reactions necessary for life. Hydrogenases, enzymes that activate molecular H-2, exclusively utilize Ni and Fe in [NiFe]-, [FeFe]- and [Fe]-hydrogean ...

2019

Data-Driven Advancement of Homogeneous Nickel Catalyst Activity for Aryl Ether Cleavage

Anne-Clémence Corminboeuf, Matthew Wodrich, Benjamin André René Meyer, Manuel Cordova, Boodsarin Sawatlon

The increasing urgency to make chemical processes more environmentally friendly while continuing to derive the chemicals required for modern society from renewable resources requires the development of a forthcoming generation of synthetic processes and th ...

AMER CHEMICAL SOC2020