A5033943968- Advanced Chemical Physics Studies
- Atmospheric chemistry and aerosols
- Free Radicals and Antioxidants
- Chemical Thermodynamics and Molecular Structure
- Atmospheric Ozone and Climate
- Molecular Spectroscopy and Structure
- Thermal and Kinetic Analysis
- Chemical Reactions and Isotopes
- Quantum, superfluid, helium dynamics
- Catalysis and Oxidation Reactions
- Atmospheric and Environmental Gas Dynamics
- Radioactive contamination and transfer
- Photochemistry and Electron Transfer Studies
- Various Chemistry Research Topics
- Catalytic Processes in Materials Science
- Industrial Gas Emission Control
- Radioactive element chemistry and processing
- Nuclear Physics and Applications
- Spectroscopy and Laser Applications
- Antioxidant Activity and Oxidative Stress
- Isotope Analysis in Ecology
- Photochromic and Fluorescence Chemistry
- Molecular Junctions and Nanostructures
- Synthesis and Properties of Aromatic Compounds
- Nuclear Materials and Properties
PhysicoChimie des Processus de Combustion et de l'Atmosphère
2017-2022
Hue University
2022
Université de Lille
2018-2021
Centre National de la Recherche Scientifique
2014-2021
CEA Cadarache
2017-2019
Laboratoire Modélisation et Simulation Multi-Echelle
2014-2018
Université Paris-Est Créteil
2016-2017
Tunis University
2014-2015
Université Gustave Eiffel
2014-2015
Tunis El Manar University
2015
Direct and indirect antioxidant activities of rosmarinic acid (RA) based on HOO˙/CH 3 OO˙ radical scavenging Fe( iii )/Fe( ii ) ion chelation were theoretically studied using density functional theory at the M05-2X/6-311++G(2df,2p) level theory.
We present results of the first study reaction BrHgO• + CO → BrHg• CO2, which constitutes a potentially important mercury reduction in atmosphere. characterized potential energy surface with CCSD(T)/CBS energies (with corrections for relativistic effects) at MP2 geometries. Master equation simulations were used to reveal factors controlling overall rate constant. Much mimics that ubiquitous OH H CO2 reaction, including entrance channel and binding intermediates. However, BrHgOCO intermediate...
Antioxidant and UV absorption activities of three aaptamine derivatives including piperidine[3,2-b]demethyl(oxy)aaptamine (C1), 9-amino-2-ethoxy-8-methoxy-3H-benzo[de][1,6]naphthyridine-3-one (C2), 2-(sec-butyl)-7,8-dimethoxybenzo[de]imidazo[4,5,1-ij][1,6]-naphthyridin-10(9H)-one (C3) were theoretically studied by density functional theory (DFT). Direct antioxidant C1-C3 firstly evaluated via their intrinsic thermochemical properties the radical scavenging activity potential antioxidants...
The reaction mechanisms of Br and I atoms with H2O2 have been investigated using DFT high-level ab initio calculations. H-abstraction OH-abstraction channels were highlighted. geometries the stationary points optimized at B3LYP/aug-cc-pVTZ level theory, energetics recalculated coupled cluster theory. Spin-orbit coupling for each halogenated species was also explicitly computed by employing MRCI Thermochemistry HOBr HOI has revised updated standard enthalpies formation 298 K are following:...
Highly correlated electronic wave functions within the Multi Reference Configuration Interaction (MRCI) approach are used to study stability and formation processes of monohaloacetylenes HCCX monohalovinylidenes C2HX (X = F, Cl, Br) in their ground state. These tetra-atomics can be formed through reaction triatomic fragments C2F, C2Cl, C2Br with a hydrogen atom or C2H halogen atoms via barrierless reactions, whereas reactions between diatomics [C2 + HX] need overcome barriers 1.70, 0.89,...
The microhydration of iodous acid has been theoretically studied using the ωB97X-D/aug-cc-pVTZ level theory. Two hydration processes have examined considering addition either successive water molecules or clusters with a number from 1 to 4. singlet potential energy surface exploration revealed four monohydrates, seven dihydrates, nine trihydrates, and ten tetrahydrates. thermodynamic properties reactions calculated at different levels theory including density functional coupled cluster...
Highly correlated ab initio wave functions within the UCCSD(T)-F12 approach have been used to map potential energy surfaces (PESs) describing reactivity of CN(-) (X(1)Σ(+)) anion with neutral atoms present in interstellar media (F, Cl, O, and S). With H atom, for comparison, reaction [CN(-)((1)Σ(+)) + H((2)S)] evolves along PES X(2)Σ(+) electronic ground state HCN(-) (or HNC(-)) until crossing X(1)Σ(+) HCN HNC), where electron detachment occurs. The process is rather similar two halogen F...
Highly correlated ab initio calculations have been performed to describe the potential energy curves (PECs) and spectroscopic properties of X2Π state first excited CI radical. Multi Reference configuration interaction with Davidson correction (MRCI+Q) relativistic effective core for iodine atom performed. It is found that two lowest electronic states, a4Σ- are stable against dissociation well separated from other states. Spectroscopic constants these states evaluated using their calculated...
High level ab initio methods have been used to provide reliable kinetic data for the H + CH3I and CH2I2 gas-phase reactions. The (H, I)-abstraction I-substitution reaction pathways were identified. structures determined on potential energy surface at MP2/aug-cc-pVTZ of theory. energetics was then refined using coupled cluster For iodinated species, spin–orbit coupling calculated MRCI approach. core valence scalar relativistic corrections considered. Thermal rate constants reported canonical...
This paper has investigated the reaction process concerning pyrene formation from fluoranthene in their electronic ground states. Both aromatic compounds are considered as direct soot precursors. The geometrical parameters, vibrational frequencies, and zero-point energies have been calculated using BMK (Boese-Martin for kinetics) method 6-311++G(d,p) basis set. More accurate single-point obtained BMK/6-311++G(3df,2p) to retrieve thermodynamic properties (ΔrH°(T) ΔrG°(T)) over a wide...
Highly correlated ab initio wave functions within the UCCSD(T)-F12 approach have been used to map portions of potential energy surfaces and study stability first excited triplet states NCS−/CNS− NCO−/CNO− anions. These a3Π for linear geometries, or their 3A′ 3A″ bent components, correlate with lowest dissociation asymptote NCX− (X = S O) along NC-X coordinates. The X1Σ+ ground these anions are known be stable respect X2Π state corresponding neutral molecule a rather large electron affinity....
Highly correlated ab initio wave functions within the MRCI approach are used in a comparative study of interactions between C2 and three hydrogen halides HX (X = F, Cl, Br). Test calculations also presented using UCCSD(T)-F12 approach. The asymptotic regions investigated for different relative orientations two moieties. It is shown that systems + bound, intermolecular distances close to 3 Å, through nucleophilic approaches perpendicular C-C axis, with decreasing interaction energies from HF...
Abstract The thermochemical and dynamics of H‐abstraction reactions by H atoms have been investigated for large polycyclic aromatic hydrocarbons (PAHs) including triphenylene, benzo[e]pyrene, dibenzo[fg,op]naphtacene, coronene using high‐level ab initio methods, UCCSD(T)‐F12. Highly accurate ground‐state potential energy surfaces were obtained used to compute reliable kinetic data. structures vibrational frequencies all species involved in these calculated the CAM‐B3LYP/6‐311++G(d,p) level...