A5084395025- Ionic liquids properties and applications
- Thermodynamic properties of mixtures
- Spectroscopy and Quantum Chemical Studies
- Electrochemical Analysis and Applications
- Surfactants and Colloidal Systems
- Chemical and Physical Properties in Aqueous Solutions
- Phase Equilibria and Thermodynamics
- Crystallization and Solubility Studies
- Molecular spectroscopy and chirality
- Molecular Sensors and Ion Detection
- Hemoglobin structure and function
- Photosynthetic Processes and Mechanisms
- Electrochemical sensors and biosensors
- Analytical Chemistry and Chromatography
- Inorganic Fluorides and Related Compounds
- X-ray Diffraction in Crystallography
- Inorganic and Organometallic Chemistry
- Photoreceptor and optogenetics research
- Metal complexes synthesis and properties
- Protein Structure and Dynamics
- Cell death mechanisms and regulation
- Advanced NMR Techniques and Applications
- Cancer therapeutics and mechanisms
- Electron Spin Resonance Studies
- Photochemistry and Electron Transfer Studies
École Normale Supérieure de Lyon
2022-2024
Laboratoire de Chimie
2022-2024
Max Planck Institute for Polymer Research
2018-2024
Centre National de la Recherche Scientifique
2013-2024
Max Planck Institute for Medical Research
2020-2024
Université de Strasbourg
2022-2024
Institut de Physique et Chimie des Matériaux de Strasbourg
2022-2024
University of Applied Sciences Mainz
2018-2020
Université de Caen Normandie
2016-2019
Normandie Université
2017-2019
Abstract High-intensity femtosecond pulses from an X-ray free-electron laser enable pump–probe experiments for the investigation of electronic and nuclear changes during light-induced reactions. On timescales ranging femtoseconds to milliseconds a variety biological systems, time-resolved serial crystallography (TR-SFX) has provided detailed structural data isomerization, breakage or formation chemical bonds electron transfer 1,2 . However, all ultrafast TR-SFX studies date have employed...
Ionic liquids (ILs) being composed of bulky multiatomic ions reveal a plethora non-covalent interactions which determine their microscopic structure. In order to establish the main peculiarities these in an IL-environment, we have performed quantum chemical calculations for set representative model molecular clusters. These were coupled with advanced methods analysis electron density distribution, namely, theory atoms molecules (QTAIM) and interaction (NCI; J. Am. Chem. Soc., 2010, 132,...
Microscopic interactions of an imidazolium-based ionic liquid, 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide (C2mimTFSI), with dimethyl sulfoxide (DMSO), methanol (MeOH), and acetonitrile (AN) have been analyzed by means Raman, attenuated total reflectance infrared (ATR-IR), (1)H (13)C NMR spectroscopy techniques. The magnitude the red-shift C(2)-H vibration mode imidazolium ring deshielding hydrogen carbon atoms, compared that other atoms or anion, indicated a strong...
Self-diffusion coefficients of cations and solvent molecules were determined with (1)H NMR in mixtures 1-n-butyl-3-methylimidazolium (Bmim(+)) tetrafluoroborate (BF4(-)), hexafluorophosphate (PF6(-)), trifluoromethanesulfonate (TfO(-)), bis(trifluoromethylsulfonyl)imide (TFSI(-)) acetonitrile (AN), γ-butyrolactone (γ-BL), propylene carbonate (PC) over the entire composition range at 300 K. The relative diffusivities to as a function concentration found depend on but not anion (i.e., IL). In...
Mixtures of ionic liquids (ILs) with polar aprotic solvents in different combinations and under conditions (concentration, temperature etc.) are used widely electrochemistry. However, little is known about the key intermolecular interactions such mixtures depending on nature constituents mixture composition. In order to systematically address interactions, chemical shift variation (1)H (13)C nuclei has been followed imidazolium ILs 1-n-butyl-3-methylimidazolium tetrafluoroborate (BmimBF4),...
The Helmholtz free energy, and entropy of mixing eight different models dimethyl sulfoxide (DMSO) with four widely used water are calculated at 298 K over the entire composition range by means thermodynamic integration along a suitably chosen path, compared experimental data. All 32 model combinations considered able to reproduce values rather well, within RT (free energy energy) R (entropy) any composition, quite often deviation from data is even smaller, being in order uncertainty or 0.1...
Description of the local microscopic structure in ionic liquids (ILs) is a prerequisite to obtain comprehensive understanding influence nature ions on properties ILs. The mainly determined by spatial arrangement nearest neighboring ions. Therefore, main interaction patterns ILs, such as cation–anion H-bond-like motifs, cation–cation alkyl tail aggregation, and ring stacking, were considered within framework nearest-neighbor approach with respect each particular site. We employed classical...
The control of ligand-field splitting in iron (II) complexes is critical to slow down the metal-to-ligand charge transfer (MLCT)-excited states deactivation pathways. gap between metal-centered maximal when coordination sphere complex approaches an ideal octahedral geometry. Two new iron(II) (C1 and C2), prepared from pyridylNHC pyridylquinoline type ligands, respectively, have a near-perfect metal. photophysics been further investigated by means ultrafast spectroscopy TD-DFT modeling. For...
Using sub-20-fs ultrafast spectroscopy, we unravel high-frequency vibrational coherences during the photoinduced charge transfer in CoFe Prussian Blue Analogue, attributed to transient activation of a low-symmetry Jahn–Teller mode.
The local structure of DMSO–water mixtures is studied by computer simulation and Voronoi analysis.
The three sites of [C<sub>n</sub>mim]<sup>+</sup> are fully hydrogen-bonded with DMSO, leading to homogeneous mixing.
The change of the Helmholtz free energy, internal and entropy accompanying mixing acetone methanol is calculated in entire composition range by method thermodynamic integration using three different potential model combinations two compounds. In first system, both molecules are described OPLS, second original TraPPE force field, whereas third system a modified version used for combination with methanol. results reveal that, contrast acetone-water all these able to reproduce full miscibility...
The subtle interplay between ion solvation and association was analyzed in mixtures of imidazolium-based ionic liquids (ILs) with polar aprotic solvents. A site-specific pattern cation-solvent cation-anion interactions disclosed by a careful analysis the 1 H 13 C NMR chemical shift dependence mixture composition. It established that less but more donating γ-butyrolactone is prone to establish H-bonds imidazolium-ring hydrogen atoms IL cations than propylene carbonate, particularly at H2 site...
By means of Raman spectroscopy coupled with density functional theory (DFT) calculations and perturbation correlation moving window two‐dimensional intermolecular interactions were assessed in mixtures ionic liquid (IL) 1‐ n ‐butyl‐3‐methylimidazolium hexafluorophosphate (BmimPF 6 ) polar aprotic solvent γ‐butyrolactone (γ‐BL) over the entire range compositions. The symmetrical P―F stretching vibration IL anion was found to be insensitive changes mixture concentration contrast CO γ‐BL...
Abstract Water is characterized by strong intermolecular hydrogen bonds (H-bonds) between molecules. The two atoms in one water molecule can form H-bonds of dissimilar length. Although intimately connected to water’s anomalous properties, the details and origins asymmetry have remained elusive. We study using O-D stretching vibrations as sensitive reporters H-bonding D 2 O HOD dimethylformamide. Broader inhomogeneous linewidths OD band compared symmetric asymmetric modes together with...
The information about the structure of dimethyl sulfoxide (DMSO)-water mixtures at relatively low DMSO mole fractions is an important step in order to understand their cryoprotective properties as well solvation process proteins and amino acids. Classical MD simulations, using potential model combination that best reproduces free energy mixing these compounds, are used analyze local DMSO-water below 0.2. Significant changes observed around fraction 0.1. array evidence, based on cluster...
Mcl-1, which is an anti-apoptotic member of the Bcl-2 protein family, overexpressed in various cancers and promotes aberrant survival tumor cells. To inhibit initiate apoptosis, interaction between BH3-only proteins Mcl-1 necessary. These protein-protein interactions exhibit some selectivity: binds specifically to Noxa, whereas Bim Puma bind strongly all proteins. Even if three-dimensional (3D) structures several Mcl-1/BH3-only complexes have been solved, binding specificity still not...
The aim of this paper is to quantify the changes interionic and ion-solvent interactions in mixtures imidazolium-based ionic liquids, having tetrafluoroborate (BmimBF4), hexafluorophosphate (BmimPF6), trifluoromethylsulfonate (BmimTFO), or bis(trifluoromethanesulfonyl)imide (BmimTFSI), anions, polar aprotic molecular solvents, such as acetonitrile (AN), γ-butyrolactone (GBL), propylene carbonate (PC). For purpose, we calculate, using nearest-neighbor approach, average distance between...
Abstract Ion–protein interactions are important for protein function, yet challenging to rationalize owing the multitude of possible ion–protein interactions. To explore specific ion effects on binding sites, we investigate interaction different salts with zwitterionic peptide triglycine in solution. Dielectric spectroscopy shows that affect peptide's reorientational dynamics, a more pronounced effect denaturing cations (Li + , guanidinium (Gdm )) and anions (I − SCN ) than weakly ones (K Cl...
The main aim of this paper is to quantify the inhomogeneous distribution components acetone/methanol mixture and give detailed insight into interplay between dipole-dipole hydrogen bonding interactions inducing inhomogeneity. To end, we used concept infrared excess molar absorption a given vibrational mode as an observable which contains all information on collective in mixture. Indeed, changes may be associated with (clustering, self-association, or high-density domains) consequently...