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Anne-Clémence Corminboeuf

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Publications associées (201)

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

Anne-Clémence Corminboeuf, Matthew Wodrich, Nicolai Cramer, Gints Smits, 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

Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole Transport Properties

Kevin Sivula, Anne-Clémence Corminboeuf, Jérôme Waser, Xavier Adrian Jeanbourquin, Yifan Li, Felipe Andres Saenz Padilla, Ganna Gryn'ova

Thienoacenes and furoacenes are among the most frequent molecular units found in organic materials. The efficient synthesis of morphologically different heteroacenes and the rapid determination of their solid-state and electronic properties are still chall ...

2017

Fluorescence Quenching in BODIPY Dyes: the Role of Intramolecular Interactions and Charge Transfer

Laurent Alexis Clément Vannay, Anne-Clémence Corminboeuf, Antonio Prlj

The fluorescence properties of the BODIPY dye and its two meso-substituted derivatives, tert-butyl- and phenyl-BODIPY, are rationalized. The non emissive behavior of the latter two are attributed to the energetically accessible low-lying conical intersecti ...

Wiley-Blackwell2017

A Rising Star: Truxene as a Promising Hole Transport Material

Anne-Clémence Corminboeuf, Antonio Prlj, Kun-Han Lin

Truxene and its derivatives have been extensively employed for various applications and are considered as promising dopant-free hole transport materials (HTMs) in perovskite solar cells (PSCs). Yet, a systematic exploration of their performance for this sp ...

American Chemical Society2017

Charge Transport in Organic Nanofibrils: Lessons from Modelling

Anne-Clémence Corminboeuf, Pauline Jeanne Ollitrault, Antonio Prlj, Ganna Gryn'ova, Adrien Georges Nicolai

H-aggregates featuring tight π-stacks of the conjugated heterocyclic cores represent ideal morphologies for 1D organic semiconductors. Such nanofibrils have larger electronic couplings between the adjacent cores compared to the herringbone crystal or amorp ...

Royal Society of Chemistry2017

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

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

Guidelines and Diagnostics for Charge Carrier Tuning in Thiophene-Based Wires

Anne-Clémence Corminboeuf, Pauline Jeanne Ollitrault, Ganna Gryn'ova

Reported experimental trends in charge carrier tuning in single molecule junctions of oligothiophene-based wires are rationalized by means of frontier molecular orbital theory. The length and substituent effects on the frontier orbitals energy levels’ are ...

Royal Soc Chemistry2017

Found in translation: Quantum chemical tools for grasping non-covalent interactions

Anne-Clémence Corminboeuf, Ewa Maria Pastorczak

Today's quantum chemistry methods are extremely powerful but rely upon complex quantities such as the massively multidimensional wave function or even the simpler electron density. Consequently, chemical insight and a chemist's intuition are often lost in ...

Amer Inst Physics2017

Synthesis and Characterisation of Semiaromatic Polyamides Comprising Benzofurobenzofuran Repeating Units

Rosario Scopelliti, Anne-Clémence Corminboeuf, Julien Philippe Cretenoud, Holger Frauenrath, Alberto Fabrizio, Farzaneh Fadaei Tirani, Bilal Özen, Thomas Schmaltz, Daniel Görl

Semiaromatic polyamides are attractive engineering polymers owing to their outstanding thermo-mechanical properties. To expand the scope of semiaromatic polyamides by additional optoelectronic features, one may consider the incorporation of extended pi-con ...

2017

Implications of Charge Penetration for the Heteroatom-Containing Organic Semiconductors

Anne-Clémence Corminboeuf, Ganna Gryn'ova

The non-covalent interactions of neutral π-conjugated cores, pertinent to organic semiconductor materials, are intimately related to their charge transport properties and involve a subtle interplay of dispersion, Pauli repulsion and electrostatic contribut ...

2016

Beyond Static Structures: Putting Forth REMD as a Tool to Solve Problems in Computational Organic Chemistry

Anne-Clémence Corminboeuf, Matthew Wodrich, Riccardo Petraglia, Michele Ceriotti, Adrien Georges Nicolai

Computational studies of organic systems are frequently limited to static pictures that closely align with textbook style presentations of reaction mechanisms and isomerization processes. Of course, in reality chemical systems are dynamic entities where a ...

Wiley-Blackwell2016

How does Tetraphenylethylene Relax from its Excited States?

Anne-Clémence Corminboeuf, Antonio Prlj

Tetraphenylethylene is a prototypical example of a molecule displaying aggregation-induced emission. Despite many studies on the optical properties of TPE and its derivatives, the origin of the non-emissive behavior in the gas phase or in dilute solutions ...

Royal Society of Chemistry2016

Photochromic Torsional Switch (PTS): a Light-Driven Actuator for the Dynamic Tuning of π-Conjugation Extension

Anne-Clémence Corminboeuf, Emilie Baudat, Pascal Miéville, Riccardo Petraglia, Luca Cervini, Giuseppe Sforazzini, Adrien Georges Nicolai, Adam Antoni Sobczuk

Here we present a molecular architecture that can reversibly change the geometric conformation of its π-system backbone via irradiation with two different wavelengths. The proposed ‘molecular actuator’ consists of a photoswitchable azobenzene orthogonally ...

2016

Rationalizing Fluorescence Quenching in meso-BODIPY Dyes

Anne-Clémence Corminboeuf, Alberto Fabrizio, Antonio Prlj

meso-Substituted boron-dipyrromethene (BODIPY) dyes are a puzzling class of molecules, which feature contrasting emissive behaviors. The full mechanistic picture for these distinctive properties is still missing. Using static and dynamic excited state comp ...

Royal Soc Chemistry2016

Editorial

Paul Joseph Dyson, Anne-Clémence Corminboeuf

Swiss Chemical Soc2016

Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds

Basile Curchod, Anne-Clémence Corminboeuf, Alberto Fabrizio, Antonio Prlj, Leonard Floryan

Ab initio molecular electronic structure computations of thiophene-based compounds constitute an active field of research prompted by the growing interest in low-cost materials for organic electronic devices. In particular, the modeling of electronically e ...

2015

Excited State Dynamics of Thiophene and Bithiophene: New Insights into Theoretically Challenging Systems

Basile Curchod, Anne-Clémence Corminboeuf, Antonio Prlj

The computational elucidation and proper description of the ultrafast deactivation mechanisms of simple organic electronic units, such as thiophene and its oligomers, is as challenging as it is contentious. A comprehensive excited state dynamics analysis o ...

Royal Society of Chemistry2015

Theory And Practice Of Uncommon Molecular Electronic Configurations

Anne-Clémence Corminboeuf, Ganna Gryn'ova

The electronic conﬁguration of the molecule is the foundation of its structure and reactivity. The spin state is one of the key characteristics arising from the ordering of electrons within the molecule’s set of orbitals. Organic molecules that have open-s ...

Wiley-Blackwell2015

Exploiting Dispersion-driven Aggregators as a Route to New One-dimensional Organic Nanowires

Anne-Clémence Corminboeuf, Riccardo Petraglia, Hongguang Liu, Adrien Georges Nicolai

The efficiency of charge carrier mobility in organic semiconductors is heavily dependent upon the long-range organization (i.e., morphology) and the local relative arrangement of the transporting molecules. Here, we exploit London dispersion forces as a de ...

Amer Chemical Soc2015

Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction

Jérôme Florian Gonthier, Anne-Clémence Corminboeuf, Antonio Prlj, Ewa Maria Pastorczak

We introduce an intramolecular energy decomposition scheme for analyzing non-covalent interactions within molecules in the spirit of symmetry-adapted perturbation theory (SAPT). The proposed intra-SAPT approach is based upon the Chemical Hamiltonian of May ...

American Institute of Physics2015

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