Faiza chekkal | University of 20 Aoùt 1955-Skikda (original) (raw)

Faiza chekkal

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Papers by Faiza chekkal

Research paper thumbnail of A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation

Structural chemistry, Feb 27, 2024

Research paper thumbnail of A Proposed process for Trichlorfon and β-Cyclodextrin Inclusion complexation by DFT investigation

Research Square (Research Square), Dec 12, 2023

Research paper thumbnail of Computational investigation of dimethoate and β-cyclodextrin inclusion complex: molecular structures, intermolecular interactions, and electronic analysis

Structural Chemistry

The proposed study concerns the inclusion complexation of dimethoate (DMT) in the β-cyclodextrin ... more The proposed study concerns the inclusion complexation of dimethoate (DMT) in the β-cyclodextrin (β-CD) molecule cage using a 1:1 stoichiometry. The interactions between DMT and-CD were evaluated using PM7 and DFT in water and gas with base 6-31G(d,p); using the CAMB3LYP functional. All approaches agree with the optimal 3D structure, which includes full DMT inclusion in the CD cavity. Complexation, LUMO, and HOMO energies were computed. The natural bond orbital (NBO) and UV-visible calculations were determined and discussed. Additionally, the non-covalent intermolecular interactions between dimethoate and β-cyclodextrin are investigated through: reduced density gradient (RDG), non-covalent interaction (NCI) and independent gradient model (IGM) that the main forces stabilizing the examined inclusion complex are H-bond and Van Der Waals interactions. Furthermore, the energy decomposition analysis (EDA) emphasizes the importance of the H-bond as attractive interactions.

Research paper thumbnail of Etude des propriétés structurales et électroniques des complexes organométallique à ligands riches en électrons π

Cette these presente une etude theorique au niveau DFT des structures electroniques et moleculair... more Cette these presente une etude theorique au niveau DFT des structures electroniques et moleculaires des complexes bimetalliques synthetisees et hypothetiques. Apres une introduction generale aux methodes de chimie theorique employees pour traiter la relation entre le compte electronique, le mode de coordination des complexes bimetalliques. Les ligands indenyle et cyclooctatetraene sont riches en electrons, se sont reveles etre de tres bons candidats en chimie de coordination. Par notre etude theorique effectuee sur les complexes M(Indenyle)2 et Cot(MCp)2, nous avons montre la flexibilite de ces ligands et leur adaptabilite aux besoins electroniques des differents metaux. Il en resulte que la chimie structurale de cette famille est encore plus riche que ce que l’on constate au vu des donnees experimentales, avec des differents modes de coordination.La chimie des complexes binucleaires, quant a elle, autorise un grand nombre de comptes electroniques, avec ou sans liaison metal-metal, ...

Research paper thumbnail of Structural and spin diversity of M(indenyl)2 transition-metal complexes: a DFT investigation

Full geometry optimization has been carried out for all the low-energy isomers of M(indenyl)2 (M ... more Full geometry optimization has been carried out for all the low-energy isomers of M(indenyl)2 (M = Sc–Ni, Y–Mo, Re, Ru–Pd). Depending on the electron-richness of the molecule, indenyl adopts various hapticities, some of them involving full or partial coordination of the C6 ring. Our results suggest that a judicious choice of substituents on the ligands should lead to the stabilization of η6-coordinated indenyl ligands. Indenyl is also shown to be quite flexible with respect to the spin ground state. Substituted iron and nickel bis-indenyl species should be characterizable in their triplet state. Thus, both from the point of view of coordination and the metal spin ground state, indenyl and cyclopentadienyl appear to behave quite differently.

Research paper thumbnail of A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation

Structural chemistry, Feb 27, 2024

Research paper thumbnail of A Proposed process for Trichlorfon and β-Cyclodextrin Inclusion complexation by DFT investigation

Research Square (Research Square), Dec 12, 2023

Research paper thumbnail of Computational investigation of dimethoate and β-cyclodextrin inclusion complex: molecular structures, intermolecular interactions, and electronic analysis

Structural Chemistry

The proposed study concerns the inclusion complexation of dimethoate (DMT) in the β-cyclodextrin ... more The proposed study concerns the inclusion complexation of dimethoate (DMT) in the β-cyclodextrin (β-CD) molecule cage using a 1:1 stoichiometry. The interactions between DMT and-CD were evaluated using PM7 and DFT in water and gas with base 6-31G(d,p); using the CAMB3LYP functional. All approaches agree with the optimal 3D structure, which includes full DMT inclusion in the CD cavity. Complexation, LUMO, and HOMO energies were computed. The natural bond orbital (NBO) and UV-visible calculations were determined and discussed. Additionally, the non-covalent intermolecular interactions between dimethoate and β-cyclodextrin are investigated through: reduced density gradient (RDG), non-covalent interaction (NCI) and independent gradient model (IGM) that the main forces stabilizing the examined inclusion complex are H-bond and Van Der Waals interactions. Furthermore, the energy decomposition analysis (EDA) emphasizes the importance of the H-bond as attractive interactions.

Research paper thumbnail of Etude des propriétés structurales et électroniques des complexes organométallique à ligands riches en électrons π

Cette these presente une etude theorique au niveau DFT des structures electroniques et moleculair... more Cette these presente une etude theorique au niveau DFT des structures electroniques et moleculaires des complexes bimetalliques synthetisees et hypothetiques. Apres une introduction generale aux methodes de chimie theorique employees pour traiter la relation entre le compte electronique, le mode de coordination des complexes bimetalliques. Les ligands indenyle et cyclooctatetraene sont riches en electrons, se sont reveles etre de tres bons candidats en chimie de coordination. Par notre etude theorique effectuee sur les complexes M(Indenyle)2 et Cot(MCp)2, nous avons montre la flexibilite de ces ligands et leur adaptabilite aux besoins electroniques des differents metaux. Il en resulte que la chimie structurale de cette famille est encore plus riche que ce que l’on constate au vu des donnees experimentales, avec des differents modes de coordination.La chimie des complexes binucleaires, quant a elle, autorise un grand nombre de comptes electroniques, avec ou sans liaison metal-metal, ...

Research paper thumbnail of Structural and spin diversity of M(indenyl)2 transition-metal complexes: a DFT investigation

Full geometry optimization has been carried out for all the low-energy isomers of M(indenyl)2 (M ... more Full geometry optimization has been carried out for all the low-energy isomers of M(indenyl)2 (M = Sc–Ni, Y–Mo, Re, Ru–Pd). Depending on the electron-richness of the molecule, indenyl adopts various hapticities, some of them involving full or partial coordination of the C6 ring. Our results suggest that a judicious choice of substituents on the ligands should lead to the stabilization of η6-coordinated indenyl ligands. Indenyl is also shown to be quite flexible with respect to the spin ground state. Substituted iron and nickel bis-indenyl species should be characterizable in their triplet state. Thus, both from the point of view of coordination and the metal spin ground state, indenyl and cyclopentadienyl appear to behave quite differently.

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