A5034252814- Crystallography and molecular interactions
- Coordination Chemistry and Organometallics
- Computational Drug Discovery Methods
- Ionic liquids properties and applications
- Free Radicals and Antioxidants
- Various Chemistry Research Topics
- Synthesis of heterocyclic compounds
- Advanced Chemical Physics Studies
- Synthesis and Reactivity of Sulfur-Containing Compounds
- X-ray Diffraction in Crystallography
- Crystal structures of chemical compounds
- Organoselenium and organotellurium chemistry
- Extraction and Separation Processes
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Crystallization and Solubility Studies
- Spectroscopy and Quantum Chemical Studies
- Metal complexes synthesis and properties
- Chemical Reaction Mechanisms
- Chemical Thermodynamics and Molecular Structure
- Phenothiazines and Benzothiazines Synthesis and Activities
- Molecular Spectroscopy and Structure
- thermodynamics and calorimetric analyses
- Thermodynamic properties of mixtures
- Inorganic Fluorides and Related Compounds
- Advanced Battery Materials and Technologies
Université de Reims Champagne-Ardenne
2013-2024
Centre National de la Recherche Scientifique
2008-2024
Institut de Chimie Moléculaire de Reims
2017-2023
Hôpital Manchester
2017
International Council on Mining and Metals
2017
Babeș-Bolyai University
2014
Laboratoire de Chimie Théorique
2008-2010
A new model for reference electron densities, really getting rid of interactions.
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...
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...
The reactivity of alkyllithium−lithium−aminoalkoxide unimetallic superbases has been investigated. These systems are used for deprotonative lithiation pyridine derivatives in apolar non-coordinating media with excellent regio- and chemoselectivity, deep contrast alkyllithium. With the aim getting a better understanding chemistry behind these promising reagents, we have carried out joint experimental theoretical study metalation 2-chloropyridine combinations nBuLi...
Theoretical calculations on aggregation of nBuLi/lithium aminoalkoxide superbases, such as nBuLi/LiDMAE (LiDMAE = Me2N(CH2)2OLi) and nBuLi/LiPM (LiPM Li-N-methyl-2-pyrrolidine methoxide) in gas phase solution are reported. The combination equimolar amounts each component hexane induced unusual reactivity the resulting superbase, which remains misunderstood. In order to elucidate corresponding reaction mechanisms, it is imperative get a deeper insight into energetics effect medium equilibrium...
The synthesis of new arene and heteroarene scaffolds therapeutic interest has generated a renewed in the domino radical cyclisation–Smiles.
Mixed alkyllithium/lithium alkoxides aggregates are important species in synthetic organic chemistry, but their electronic and geometric properties have not been extensively studied yet. The main objective of this work was to analyze the structure simple prototypical a coordinating solvent with help elaborated theoretical chemistry calculations. Within aim, we carried out molecular dynamics simulations for MeOLi, (EtLi)(MeOLi), (EtLi)(2)(MeOLi)(2) systems dimethyl ether solution. We use...
This work reports a combined experimental and theoretical study on the new dibenzo-1,5-ditellurocine 2-Te in order to get an overview parameters controlling conformational change explain differences with sulfur selenium analogues. The preference of boat conformer over chair one is revealed by DFT calculations. For 2-Te, ΔG value about 3 kJ/mol was calculated, close measured NMR (5 kJ/mol). However, calculations implicit solvation effects could not clearly establish presence intramolecular...
A model of phosphorylated and ATP-containing B-Raf protein kinase is needed as a tool for structure-based design new allosteric inhibitors, since no crystal structure such system has been resolved.
Original 1- C -thioglycals were synthesized by deprotonation of the corresponding thioglycals. DFT calculations performed to validate experimental results.
The Overman rearrangement difficulties are tentatively explained using stereo-electronic considerations, helping chemists to understand their troubles in this process.
Abstract The new class of 2‐aryl‐4,4,‐bis(hydroxymethyl)‐1,3‐thiazolidines (III) is investigated by NMR and IR spectroscopy DFT calculations.
The Cover Feature illustrates the pathways undergone by ditellurocines from solid state (represented stones) to solution water cascade). Once ditellurocine crystals/stones roll down in cascade, metamorphosis occurs, cubic-like arrangement a caterpillar (less stable chair conformation) then lying butterfly (transition state) and flying (more boat conformation). More information can be found Full Paper J.-P. Djukic, V. Mamane, co-workers.