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Anne-Clémence Corminboeuf

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Publications associées (201)

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

Machine intelligence for chemical reaction space

Anne-Clémence Corminboeuf, Rubén Laplaza Solanas

Discovering new reactions, optimizing their performance, and extending the synthetically accessible chemical space are critical drivers for major technological advances and more sustainable processes. The current wave of machine intelligence is revolutioni ...

WILEY2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Veronika Juraskova, Rubén Laplaza Solanas, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Migrative Carbofluorination of Saturated Amides Enabled by Pd-Based Dyotropic Rearrangement

Anne-Clémence Corminboeuf, Qian Wang, Jieping Zhu, Hua Wu, Simone Gallarati, Guoqiang Yang

Directly editing an all-carbon quaternary carbon itself of nonstrained acyclic molecules remains underexploited despite the recent advances in the fields of both C–H and C–C bond activation. Herein, we report a palladium-catalyzed migrative carbofluorinati ...

ACS2022

Design of Frustrated Lewis Pair Catalysts for Direct Hydrogenation of CO2

Paul Joseph Dyson, Anne-Clémence Corminboeuf, Shubhajit Das, Roland Christopher Turnell-Ritson

Despite recent progress in the chemistry of frustrated Lewis pairs (FLPs), direct FLP-catalyzed hydrogenation of CO2 remains elusive. From a near-infinite array of plausible Lewis pairs, it is challenging to identify individual combinations that are approp ...

Wiley-VCH Verlag GmbH2022

Modular Synthesis of Benzocyclobutenes via Pd(II)-Catalyzed Oxidative [2+2] Annulation of Arylboronic Acids with Alkenes

Anne-Clémence Corminboeuf, Qian Wang, Jieping Zhu, Simone Gallarati, Takuji Fujii

Benzocyclobutenes (BCBs) are highly valuable compounds in organic synthesis, medicinal chemistry, and materials science. However, catalytic modular synthesis of functionalized BCBs from easily accessible starting materials remains limited. We report herein ...

2022

How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

Anne-Clémence Corminboeuf, Raimon Fabregat I De Aguilar-Amat, Veronika Juraskova, Théo Pierre Jaffrelot Inizan, Simone Gallarati

A highly appealing strategy to modulate a catalyst's activity and/or selectivity in a dynamic and noninvasive way is to incorporate a photoresponsive unit into a catalytically competent molecule. However, the description of the photoinduced conformational ...

AMER CHEMICAL SOC2022

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

Optimizing the Thermodynamics and Kinetics of the Triplet-Pair Dissociation in Donor–Acceptor Copolymers for Intramolecular Singlet Fission

Anne-Clémence Corminboeuf, Maria Fumanal Quintana

Singlet fission (SF) is a two-step process in which a singlet splits into two triplets throughout the so-called correlated triplet-pair (1TT) state. Intramolecular SF (iSF) materials, in particular, have attracted growing interest as they can be easily imp ...

2022

Mechanical Acceleration of Ester Bond Hydrolysis in Polymers

Harm-Anton Klok, Anne-Clémence Corminboeuf, Jian Wang, Alice Boarino, Frédéric Célerse

Polymers containing ester bonds are ubiquitous. Often, these materials are mechanically challenged, which impacts their stability and degradation. While the accelerative effect of force on the degradation of polyester polymers is well recognized, little is ...

American Chemical Society2022

Helical electronic transitions of spiroconjugated molecules

Anne-Clémence Corminboeuf, Marc Hamilton Folkmann Garner

The two pi-systems of allene can combine into helical molecular orbitals (MOs), yet the helicity is lost in the pi-pi* transitions due to excited state mixing. In spiroconjugated molecules the relative orientation of the two pi-systems is different and con ...

Royal Society of Chemistry2021

Tuning the π‐Accepting Properties of Mesoionic Carbenes: A Combined Computational and Experimental Study

Andrzej Sienkiewicz, Kay Severin, Rosario Scopelliti, Anne-Clémence Corminboeuf, Farzaneh Fadaei Tirani, Jacob Terence Blaskovits, Zhaowen Dong

Mesoionic imidazolylidenes are recognized as excellent electron-donating ligands in organometallic and main group chemistry. However, these carbene ligands typically show poor π-accepting properties. We have performed a computational analysis of 71 mesoion ...

2021

Identifying the Trade-off between Intramolecular Singlet Fission Requirements in Donor-Acceptor Copolymers

Anne-Clémence Corminboeuf, Raimon Fabregat I De Aguilar-Amat, Maria Fumanal Quintana

Intramolecular singlet fission (iSF) has shown Or potential to improve the power conversion efficiency in photo-voltaic devices by promoting the splitting of a photon-absorbing singlet exciton into two triplet excitons within a single molecule. Among diffe ...

AMER CHEMICAL SOC2021

Tuning the Thermal Stability and Photoisomerization of Azoheteroarenes through Macrocycle Strain**

Anne-Clémence Corminboeuf, Alan Scheidegger, Raimon Fabregat I De Aguilar-Amat, Sergio Vela Llausi

Azobenzene and its derivatives are one of the most widespread molecular scaffolds used in a range of modern applications, as well as in fundamental research. After photoexcitation, azo-based photoswitches revert back to the most stable isomer on a timescal ...

WILEY-V C H VERLAG GMBH2021

Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

Anne-Clémence Corminboeuf, Kun-Han Lin, Iwona Swiderska, Hélène Wu, Raimon Fabregat I De Aguilar-Amat, Jacob Terence Blaskovits

The reorganization energy (lambda), which quantifies the structural rearrangement of a molecule when accommodating a charge, is a key parameter in the evaluation of charge mobility in molecular solids. However, it is unclear how lambda is influenced by con ...

AMER CHEMICAL SOC2021

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

Pushing the Limits of the Donor-Acceptor Copolymer Strategy for Intramolecular Singlet Fission

Anne-Clémence Corminboeuf, Maria Fumanal Quintana

Donor-acceptor (D-A) copolymers have shown great potential for intramolecular singlet fission (iSF). Nonetheless, very few design principles exist for optimizing these systems for iSF, with very little knowledge about how to engineer them for this purpose. ...

AMER CHEMICAL SOC2021

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

Catalytic hydrocracking of synthetic polymers into grid-compatible gas streams

Paul Joseph Dyson, Anne-Clémence Corminboeuf, Antoine Philippe Van Muyden, Felix Daniel Bobbink, Reza Zamani, Kun-Han Lin

The use of methane as one of the cleanest energy sources has attracted significant public awareness, and methane production processes with less environmental impact than fracking are receiving considerable attention. Catalytic hydrocracking of plastic mate ...

2021

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