A5004006480- Advanced Chemical Physics Studies
- Crystallography and molecular interactions
- Free Radicals and Antioxidants
- Atmospheric chemistry and aerosols
- Metal complexes synthesis and properties
- Computational Drug Discovery Methods
- Immune Cell Function and Interaction
- Spectroscopy and Quantum Chemical Studies
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Various Chemistry Research Topics
- T-cell and B-cell Immunology
- Catalysis and Oxidation Reactions
- Phenothiazines and Benzothiazines Synthesis and Activities
- Supramolecular Chemistry and Complexes
- Metal-Catalyzed Oxygenation Mechanisms
- Enzyme Structure and Function
- Inorganic Fluorides and Related Compounds
- Lanthanide and Transition Metal Complexes
- Carbohydrate Chemistry and Synthesis
- Synthesis and Characterization of Heterocyclic Compounds
- Quantum, superfluid, helium dynamics
- Glycosylation and Glycoproteins Research
- Asymmetric Synthesis and Catalysis
- Molecular spectroscopy and chirality
Université de Reims Champagne-Ardenne
2012-2024
Institut de Chimie Moléculaire de Reims
2014-2024
Centre National de la Recherche Scientifique
2011-2024
International Council on Mining and Metals
2017
Laboratoire d’Informatique et Systèmes
2011-2012
Groupe de Spectrométrie Moléculaire et Atmosphérique
2002-2007
Institut de Chimie des Substances Naturelles
2006
Laboratoire de Chimie Physique
1997-2001
A new model for reference electron densities, really getting rid of interactions.
Kinetic and Statistical Thermodynamical Package (KiSThelP) is a cross‐platform free open‐source program developed to estimate molecular reaction properties from electronic structure data. To date, three computational chemistry software formats are supported (Gaussian, GAMESS, NWChem). Some key features are: gas‐phase thermodynamic (offering hindered rotor treatment), thermal equilibrium constants, transition state theory rate coefficients (transition (TST), variational (VTST)) including...
Abstract Extraction of the chemical interaction signature from local descriptors based on electron density (ED) is still a fruitful field development in interpretation. In previous work that used promolecular ED (frozen ED), new descriptor, , was defined. It represents difference between virtual upper limit gradient ( IGM=independent model) noninteracting system and true ). can be seen as measure sharing brought by contragradience. A compelling feature this model to provide an automatic...
The covalent chemical bond is intimately linked to electron sharing between atoms. recent independent gradient model (IGM) and its δg descriptor provide a way quantify locally this density interpenetration from wavefunction calculations. Each has own IGM-δgpair signature. present work establishes for the first time strong link signature physically grounded force constant concept. Analyzing large set of compounds bonds, intrinsic strength index (IBSI) emerges IGM formulation. Our study shows...
Abstract We describe the development and features of a program called IGMPlot, which is based on independent gradient model (IGM) its local descriptor . The IGM approach analyzes electron density (ED) in molecular system to identify regions space where chemical interactions take place. IGMPlot intended for use by both experimental scientists theoretical chemists. It standalone software written C++, with versions available multiple platforms. Some key are: probing quantifying between two...
The design of novel stimuli-responsive supramolecular systems based on host–guest chemistry implies a thorough understanding the noncovalent interactions involved. In this regard, some computational tools enabling extraction signatures from local descriptors electron density have been previously proposed. Although very useful to detect existence such interactions, these analyses provide only semi-quantitative description, which represents limitation. work, we present tool atomic descriptor...
We hereby introduce the atomic degree of interaction (DOI), a new concept rooted in electron density-based independent gradient model (IGM). Capturing any manifestation density sharing around an atom, including covalent and non-covalent situations, this index reflects attachment strength atom to its molecular neighbourhood. It is shown be very sensitive local chemical environment atom. No significant correlation could found between DOI various other properties, making specific source...
A novel seco-dibenzopyrrocoline alkaloid, named oubatchensine 6, and five phenanthroindolizidines (1−5) were isolated from Cryptocarya oubatchensis, their structures elucidated. Displacement centrifugal partition chromatography was used to purify compounds 1 6. Structure determination of the latter carried out by mass spectrometry, NMR spectroscopy, quantum chemistry, computer-assisted structure determination. Cytotoxic activity against KB cells then investigated.
Based on recent detailed quantum mechanical computations of the mechanism title reaction (Phys. Chem. Phys., 2003, 5, 333) and (J. 119, 10 600), this paper presents kinetics analysis overall rate constant its temperature dependence, for which ample experimental data are available comparison. The confirms that principal channel is formation acetonyl radical + H2O, while leading to acetic acid negligible importance. It shown unusual dependence constant, as observed experimentally, well...
We challenge the recently developed intrinsic bond strength index (IBSI) as a rapid and practical tool to assess ligand lability in Pt(<sc>ii</sc>) complexes.
The independent gradient model (IGM) is a recent electron density-based computational method that enables to detect and quantify covalent noncovalent interactions. When applied large systems, the original version of technique still relies on promolecular densities given by sum spherically averaged atomic distributions, which leads approximate evaluations inter- intramolecular interactions occurring in systems biological interest. To overcome this drawback perform IGM analyses based quantum...
The mechanism of the reaction OH with acetone has been studied by quantum chemical computations. 21 stationary points (among them reactant complexes, transition states, intermediate complexes and product complexes) have characterised on potential energy surface reaction. MP2 method 6-31G(d,p) basis set was employed for geometry optimisation. Electronic energies were obtained at CCSD(T)/6-311G(d,p) level theory. Hydrogen abstraction found to occur through two complex mechanisms; no state...
The synthesis of new arene and heteroarene scaffolds therapeutic interest has generated a renewed in the domino radical cyclisation–Smiles.
A detailed theoretical study on the pressure and temperature dependence of rate constants k1, k2, k3 for thermal β-C–H dissociation three radicals: HOCH2O˙, CH3OCH2O˙, CH3OCH2OCH2O˙ is presented. This investigation extended to constant k4 1,6-H-shift isomerisation CH3OCH2OCH2O˙. High-level ab initio computations (CCSD(T)//MP2) have been performed combined with RRKM theory obtain constants. The scission pathway predicted occur an activation energy 10–13 kcal mol−1. Estimation competition...
This work describes the development of pyridazinone derivatives bearing an indole moiety as PDE4B inhibitors and their evaluation anti-inflammatory agents.
The aromatic Cope rearrangement is an elusive transformation that has been the subject of a limited number investigations compared to those seemingly close analogues, namely and Claisen rearrangement. Herein we report our inspired by moderate success observed in course pioneering works. By careful experimental theoretical investigations, demonstrate key substitutions on 1,5-hexadiene scaffold allow fruitful transformations. Especially, efficient functionalisation heteroaromatic rings results...
Original palladium complexes involving (-)-ephedrine, (-)-norephedrine, L-prolinol, L-valinol and L-isoleucinol have been rapidly prepared in neutral or basic medium simply purified. They fully characterized by classical analytical methods four of them were X-Ray analysis. In parallel with the experimental work, HF-DFT(B3LYP/PCM) computations performed to obtain additional structural information. Their antiproliferative properties evaluated some showed small activities especially towards...