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Matthew Wodrich

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Publications associées (86)

Mapping Catalyst‐Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions

Anne-Clémence Corminboeuf, Matthew Wodrich, Nicolai Cramer, Miyeon Chang, Simone Gallarati

Group 9 metals, in particular Rh III complexes with cyclopentadienyl ligands, are competent C–H activation catalysts. Recently, a Cp*Rh III catalyzed reaction of alkenes with N -enoxyphthalimides showed divergent outcome based on the solvent, with carboami ...

2022

Substrate-controlled C-H or C-C alkynylation of cyclopropanes: generation of aryl radical cations by direct light activation of hypervalent iodine reagents

Matthew Wodrich, Jérôme Waser

We report the first oxidative C-H alkynylation of arylcyclopropanes. Irradiation of ethynylbenziodoxolone (EBX) reagents with visible light at 440 nm promoted the reaction. By the choice of the aryl group on the cyclopropane, it was possible to completely ...

2022

Constructing and interpreting volcano plots and activity maps to navigate homogeneous catalyst landscapes

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

Volcano plots and activity maps are powerful tools for studying homogeneous catalysis. Once constructed, they can be used to estimate and predict the performance of a catalyst from one or more descriptor variables. The relevance and utility of these tools ...

2022

Physics-based representations for machine learning properties of chemical reactions

Anne-Clémence Corminboeuf, Matthew Wodrich, Alberto Fabrizio, Puck Elisabeth van Gerwen

Physics-based representations constructed using only atomic positions and nuclear charges (also known as quantum machine learning, QML) allow for the reliable and efficient inference of molecular properties from training data. Chemistry is a science rooted ...

2022

The Genesis of Molecular Volcano Plots

Anne-Clémence Corminboeuf, Matthew Wodrich, Michael Markus Busch, Boodsarin Sawatlon

For the past two decades, linear free energy scaling relationships and volcano plots have seen frequent use as computational tools that aid in understanding and predicting the catalytic behavior of heterogeneous and electrocatalysts. Based on Sabatier's pr ...

2021

Methoxycyclization of 1,5-Enynes by Coinage Metal Catalysts: Is Gold Always Superior?

Anne-Clémence Corminboeuf, Matthew Wodrich

Au(I) catalysts promote the intramolecular cycloisomerization of 1,n-enynes, as well as facilitate reactions with alcohols, characteristics that have led to their wide-spread in the synthesis of complex natural products. Literature reports of Cu and Ag spe ...

WILEY-V C H VERLAG GMBH2021

Structure and Reactivity of N-Heterocyclic Alkynyl Hypervalent Iodine Reagents

Rosario Scopelliti, Matthew Wodrich, Jérôme Waser, Farzaneh Fadaei Tirani, Eliott Hugo Joran Le Du

Ethynylbenziodoxol(on)e (EBX) cyclic hypervalent iodine reagents have become popular reagents for the alkynylation of radicals and nucleophiles, but only offer limited possibilities for further structure and reactivity fine-tuning. Herein, the synthesis of ...

2021

Diversifying Metal-Ligand Cooperative Catalysis in Semi-Synthetic [Mn]-Hydrogenases

Matthew Wodrich, Xile Hu, Farzaneh Fadaei Tirani

The reconstitution of [Mn]-hydrogenases using a series of Mn-I complexes is described. These complexes are designed to have an internal base or pro-base that may participate in metal-ligand cooperative catalysis or have no internal base or pro-base. Only M ...

Wiley-VCH Verlag GmbH2021

Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts

Anne-Clémence Corminboeuf, Matthew Wodrich, Raimon Fabregat I De Aguilar-Amat, Simone Gallarati, Rubén Laplaza Solanas

Hundreds of catalytic methods are developed each year to meet the demand for high-purity chiral compounds. The computational design of enantioselective organocatalysts remains a significant challenge, as catalysts are typically discovered through experimen ...

ROYAL SOC CHEMISTRY2021

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

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

Data-powered augmented volcano plots for homogeneous catalysis

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

Given the computational resources available today, data-driven approaches can propel the next leap forward in catalyst design. Using a data-driven inspired workflow consisting of data generation, statistical analysis, and dimensionality reduction algorithm ...

2020

Low‐Temperature Intramolecular [4+2] Cycloaddition of Allenes with Arenes for the Synthesis of Diene Ligands

Rosario Scopelliti, Matthew Wodrich, Jérôme Waser, Farzaneh Fadaei Tirani, Durga Prasada Rao Hari, Guillaume Dominique Pisella, Artem Tsymbal

The intramolecular [4+2] cycloaddition between arenes and allenes first reported by Himbert gives rapid access to rigid polycyclic scaffolds. Herein, we report a one‐pot oxyalkynylation/cycloaddition reaction proceeding under mild conditions (23–90 °C) and ...

Wiley-VCH Verlag GmbH2020

Probing Substrate Scope with Molecular Volcanoes

Anne-Clémence Corminboeuf, Matthew Wodrich, Boodsarin Sawatlon

Molecular volcano plots, a tool generally used to identify ideal catalysts for a given chemical transformation, are employed in an alternative fashion to examine the substrate scope by revealing the range of substrates that can be accommodated by a single ...

AMER CHEMICAL SOC2020

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

The atomic-resolution crystal structure of activated [Fe]-hydrogenase

Matthew Wodrich, Xile Hu

Hydrogenases are promising templates for constructing new H-2-based catalysts. [Fe]-hydrogenase, which features an ironguanylylpyridinol (FeGP) cofactor, catalyses a reversible hydride transfer from H-2 to methenyl-tetrahydromethanopterin (methenyl-H4MPT+, ...

NATURE PUBLISHING GROUP2019

Stereoselective synthesis of alkyl-, aryl-, vinyl- and alkynyl-substituted Z-enamides and enol ethers

Matthew Wodrich, Jérôme Waser, Romain Gaëtan Tessier, Paola Caramenti, Nina Declas

Enamides and enol ethers are valuable building blocks in synthetic chemistry, yet their stereoselective synthesis can be challenging. Herein, we report a new stereoselective synthesis of vinyl, aryl, alkynyl, alkyl and thio-substituted Z-enamides and enol ...

2019

Functional Models of the Nickel Pincer Nucleotide Cofactor of Lactate Racemase

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

A novel nickel pincer cofactor was recently discovered in lactate racemase. Reported here are three synthetic nickel pincer complexes that are both structural and functional models of the pincer cofactor in lactate racemase. DFT computations suggest the ip ...

Wiley-VCH Verlag GmbH2019

Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies

Anne-Clémence Corminboeuf, Matthew Wodrich, Boodsarin Sawatlon

In homogeneous catalysis, the turnover frequency (TOF) and turnover number (TON) are the most commonly used quantities that experimentally describe catalytic activity. Computational studies, on the other hand, generally yield the ubiquitous free energy pro ...

AMER CHEMICAL SOC2019

(Un)supervised learning for the screening and classification of homogeneous catalysts

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

AMER CHEMICAL SOC2019

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

Matthew Wodrich, Xile Hu, Farzaneh Fadaei Tirani, 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

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