Search Results - "Wodrich, Matthew D"

Room temperature decarboxylative cyanation of carboxylic acids using photoredox catalysis and cyanobenziodoxolones: a divergent mechanism compared to alkynylation by Le Vaillant, Franck, Wodrich, Matthew D, Waser, Jérôme

“…The one-step conversion of aliphatic carboxylic acids to the corresponding nitriles has been accomplished the merger of visible light mediated photoredox and…”
Get full text

Bimetallic Oxidative Addition Involving Radical Intermediates in Nickel-Catalyzed Alkyl–Alkyl Kumada Coupling Reactions by Breitenfeld, Jan, Ruiz, Jesus, Wodrich, Matthew D, Hu, Xile

“…Many nickel-based catalysts have been reported for cross-coupling reactions of nonactivated alkyl halides. The mechanistic understanding of these reactions is…”
Get full text

Axially Chiral Dibenzazepinones by a Palladium(0)‐Catalyzed Atropo‐enantioselective C−H Arylation by Newton, Christopher G., Braconi, Elena, Kuziola, Jennifer, Wodrich, Matthew D., Cramer, Nicolai

“…Atropo‐enantioselective C−H functionalization reactions are largely limited to the dynamic kinetic resolution of biaryl substrates through the introduction of…”
Get full text

Reaction-based machine learning representations for predicting the enantioselectivity of organocatalysts by Gallarati, Simone, Fabregat, Raimon, Laplaza, Rubén, Bhattacharjee, Sinjini, Wodrich, Matthew D, Corminboeuf, Clemence

“…Hundreds of catalytic methods are developed each year to meet the demand for high-purity chiral compounds. The computational design of enantioselective…”
Get full text

Linear scaling relationships and volcano plots in homogeneous catalysis - revisiting the Suzuki reaction by Busch, Michael, Wodrich, Matthew D, Corminboeuf, Clémence

“…Linear free energy scaling relationships and volcano plots are common tools used to identify potential heterogeneous catalysts for myriad applications. Despite…”
Get full text

Stereoselective synthesis of alkyl-, aryl-, vinyl- and alkynyl-substituted Z -enamides and enol ethers by Caramenti, Paola, Declas, Nina, Tessier, Romain, Wodrich, Matthew D, Waser, Jerome

“…Enamides and enol ethers are valuable building blocks in synthetic chemistry, yet their stereoselective synthesis can be challenging. Herein, we report a new…”
Get full text

Natural inspirations for metal–ligand cooperative catalysis by Wodrich, Matthew D., Hu, Xile

“…In conventional homogeneous catalysis, supporting ligands act as spectators that do not interact directly with substrates. However, in metal–ligand cooperative…”
Get full text

General and Practical Formation of Thiocyanates from Thiols by Frei, Reto, Courant, Thibaut, Wodrich, Matthew D., Waser, Jerome

“…A new method for the cyanation of thiols and disulfides using cyanobenziodoxol(on)e hypervalent iodine reagents is described. Both aliphatic and aromatic…”
Get full text

Nickel-catalyzed direct stereoselective α-allylation of ketones with non-conjugated dienes by Cao, Yi-Xuan, Wodrich, Matthew D., Cramer, Nicolai

“…The development of efficient and sustainable methods for the construction of carbon-carbon bonds with the simultaneous stereoselective generation of vicinal…”
Get full text

Bimetallic Oxidative Addition in Nickel-Catalyzed Alkyl–Aryl Kumada Coupling Reactions by Breitenfeld, Jan, Wodrich, Matthew D, Hu, Xile

“…The mechanism of alkyl–aryl Kumada coupling catalyzed by the nickel pincer complex Nickamine was studied. Experiments using radical-probe substrates and DFT…”
Get full text

Ligand-Controlled Regiodivergent Pathways of Rhodium(III)-Catalyzed Dihydroisoquinolone Synthesis: Experimental and Computational Studies of Different Cyclopentadienyl Ligands by Wodrich, Matthew D., Ye, Baihua, Gonthier, Jérôme F., Corminboeuf, Clémence, Cramer, Nicolai

“…RhIII‐catalyzed directed CH functionalizations of arylhydroxamates have become a valuable synthetic tool. To date, the regioselectivity of the insertion of…”
Get full text

A catalytically active [Mn]-hydrogenase incorporating a non-native metal cofactor by Pan, Hui-Jie, Huang, Gangfeng, Wodrich, Matthew D., Tirani, Farzaneh Fadaei, Ataka, Kenichi, Shima, Seigo, Hu, Xile

“…Nature carefully selects specific metal ions for incorporation into the enzymes that catalyse the chemical reactions necessary for life. Hydrogenases, enzymes…”
Get full text

One‐Step Multigram‐Scale Biomimetic Synthesis of Psiguadial B by Newton, Christopher G., Tran, Duc N., Wodrich, Matthew D., Cramer, Nicolai

“…A gram‐scale synthesis of psiguadial B, a purported inhibitor of human hepatoma cell growth, has been achieved in one step by a biomimetic three‐component…”
Get full text

Iron Pincer Complexes as Catalysts and Intermediates in Alkyl–Aryl Kumada Coupling Reactions by Bauer, Gerald, Wodrich, Matthew D, Scopelliti, Rosario, Hu, Xile

“…Iron-catalyzed alkyl–aryl Kumada coupling has developed into an efficient synthetic method, yet its mechanism remains vague. Here, we apply a…”
Get full text

Reconstitution of [Fe]-hydrogenase using model complexes by Shima, Seigo, Chen, Dafa, Xu, Tao, Wodrich, Matthew D., Fujishiro, Takashi, Schultz, Katherine M., Kahnt, Jörg, Ataka, Kenichi, Hu, Xile

“…[Fe]-Hydrogenase catalyses the reversible hydrogenation of a methenyltetrahydromethanopterin substrate, which is an intermediate step during the methanogenesis…”
Get full text

Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals by Wodrich, Matthew D, Corminboeuf, Clémence, Schleyer, Paul von Ragué

“…Energies computed by B3LYP and other popular DFT functionals are flawed by systematic errors, which can become considerable for larger molecules. These errors,…”
Get full text

Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistry by Petraglia, Riccardo, Nicolaï, Adrien, Wodrich, Matthew D., Ceriotti, Michele, Corminboeuf, Clemence

“…Computational studies of organic systems are frequently limited to static pictures that closely align with textbook style presentations of reaction mechanisms…”
Get full text

Toward in silico Catalyst Optimization by Wodrich, Matthew D., Laplaza, Ruben, Cramer, Nicolai, Reiher, Markus, Corminboeuf, Clemence

“…In this minireview, we overview a computational pipeline developed within the framework of NCCR Catalysis that can be used to successfully reproduce the…”
Get full text

On the Generality of Molecular Volcano Plots by Wodrich, Matthew D., Sawatlon, Boodsarin, Busch, Michael, Corminboeuf, Clémence

“…In homogeneous catalysis, the structure and electronic configuration of the active catalysts can vary significantly. Changes in ligation, oxidation, and spin…”
Get full text

How Accurate Are DFT Treatments of Organic Energies? by Wodrich, Matthew D, Corminboeuf, Clémence, Schreiner, Peter R, Fokin, Andrey A, Schleyer, Paul von Ragué

“…Increasing awareness that popular functionals fail to describe many energies accurately has ended expectations of black-box DFT usage. The performance of nine…”
Get full text