Dorra Khiri

Dorra Khiri
Université de Lille · Département de Chimie

Post Doctorante

About

19
Publications
1,536
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61
Citations
Additional affiliations
January 2019 - present
Université de Lille
Position
  • PostDoc Position
Description
  • Modélisation cinétique et l’obtention des données thermocinétiques à l’aide d’outils de chimie quantique sur les voies existantes impliquant les HAPs.
September 2016 - December 2018
Université de Lille
Position
  • PostDoc Position
Description
  • Theoretical Study of the Reactivity of Organic Iodine Compounds
August 2015 - August 2016
Université Gustave Eiffel
Position
  • ATER

Publications

Publications (19)
Article
Full-text available
Highly correlated ab initio wave functions within the UCCSD(T)-F12 approach have been used to map portions of the potential energy surfaces and to study the stability of the first excited triplet states of the NCS−/CNS− and NCO−/CNO− anions. These a3Π states for linear geometries, or their 3A′ and 3A″ bent components, correlate with the lowest diss...
Article
Highly correlated \textit{ab-initio} wavefunctions within the MRCI approach are used in a comparative study of the interactions between C$_2$ and the three hydrogen halides HX (X = F, Cl, Br). Test calculations are also presented using the UCCSD(T)-F12 approach. The asymptotic regions are investigated for different relative orientations of the two...
Article
Highly correlated ab initio wave functions within the UCCSD(T)-F12 approach have been used to map the potential energy surfaces (PESs) describing the reactivity of the CN- (X1Sigma+) anion with neutral atoms present in interstellar media ; F, Cl, O and S. With H atom, for comparison, the reaction [CN-(1Sigma+) + H(2S)] evolves along the PES of the...
Article
Full-text available
Direct and indirect antioxidant activities of rosmarinic acid (RA) based on HOO*/CH3OO* radical scavenging and Fe(III)/Fe(II) ion chelation were theoretically studied using density functional theory at the M05-2X/6-311++G(2df,2p) level of theory. Pro-oxidant potential via Fe(III)-to-Fe(II) reduction that may initiate OH formation via Fenton-like re...
Article
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, and coronene using high-level ab initio methods, UCCSD(T)-F12. Highly accurate ground-state potential energy surfaces were obtained and used...
Article
Full-text available
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), and 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...
Article
Ab initio calculations were used to derive thermochemical and kinetic properties of the hydrogen abstraction reaction from C16H10 isomers (pyrene, fluoranthene, aceanthrylene, and acephenanthrylene) by H atoms. The study of these reactions is very important to better understand the soot formation processes. The structural properties of all studied...
Article
Isomerization reaction of fluoranthene forming aceanthrylene was investigated using density functional theory (DFT). Geometrical structures and scaled vibrational frequencies of all species and thermodynamic properties including standard reaction enthalpies ΔrH°(T) and Gibbs free energies ΔrG°(T) were calculated at a wide range of temperature from...
Article
The microhydration of iodous acid has been theoretically studied using the ωB97X-D/aug‐cc‐pVTZ level of theory. Two hydration processes have been examined considering the addition of either successive water molecules or water clusters with a number of water molecules from 1 to 4. The singlet potential energy surface exploration revealed: four monoh...
Article
The structures and thermodynamic properties of microhydrates of caesium metaborate (CsBO2) of nuclear safety interest are reported in this work. CsBO2 + n H2O (n = 1−4) molecular complexes were identified on the potential energy surface. The structures were optimized using the ωB97XD DFT method and the aug-cc-pVTZ basis set. Single-point energies w...
Article
The coupled cluster single-double and perturbative triple (CCSD(T)) approach within highly correlated wave functions has been performed to better understand the thermochemical properties of gaseous cesium borates. Several corrections were added for core-valence correlation and relativistic effects. Structural parameters have been optimized with the...
Article
High level ab initio methods have been used to provide reliable kinetic data for the H+ CH3I and H + CH2I2 gas phase reactions. The (H, I)- abstraction and I- substitution reaction pathways were identified. The structures were determined on the potential energy surface at the MP2/aug-cc-pVTZ level of theory. The energetics was then refined using th...
Article
Highly correlated ab-initio calculations have been performed to describe the poten- tial energy curves (PECs) and the spectroscopic properties of the X2Π state and of the first excited state of the CI radical. Multi Reference configuration interaction cal- culations with Davidson correction (MRCI+Q) and relativistic effective core potential for the...
Article
The reaction mechanisms of Br and I atoms with H2O2 have been investigated using DFT and high-level ab initio calculations. The H-abstraction and OH-abstraction channels were highlighted. The geometries of the stationary points were optimized at the B3LYP/aug-cc-pVTZ level of theory and the energetics were recalculated with the coupled cluster theo...
Conference Paper
Full-text available
Halogenated very short-lived substances (VSLS) with lifetimes in the lower troposphere < 6 months are a source of stratospheric chlorine and bromine. The degradation products of VSLSs can alter the oxidative capacity of the atmosphere through several processes. Modeling of the atmospheric chemistry of halogenated hydrocarbons requires reliable ther...
Article
Highly correlated electronic wavefunctions within the Multi Reference Configuration Interaction (MRCI) approach are used to study the stability and the formation processes of the monohaloacetylenes HCCX and monohalovinylidenes C2HX (X = F, Cl, Br) in their electronic ground state. These tetra-atomics can be formed through the reaction of triatomic...

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Projects

Projects (4)
Project
The major focus of the Laboratory of Excellence CaPPA - Chemical and Physical Properties of the Atmosphere - relies on the whole aerosol system and its precursors, allowing a better understanding of their role on the climate : radiative forcing and hydrological cycle. Additionally, the labex investigates the evolution of air quality at local, regional and global levels with specific concerns for radionuclides. It is a fundamental mission of the Labex CaPPA to further promote the northern region of France as a center of excellence in research and education. In bringing together 7 research groups, the labex CaPPA creates a multidisciplinary synergistic partnership strongly contributing to metrological innovations in the field of atmospheric environment. It therefore takes effectively part in the regional and national socio-economic development. 7 laboratories: LOA, PC2A, PhLAM, SAGE, LPCA, LASIR, ICARE
Project
Provide kinetic data for the gas phase reactions