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Porphyrin and phthalocyanine heavy metal removal: overview of theoretical investigation for heterojunction organic solar cell applications
R Gara, MO Zouaghi, Y Arfaoui - Journal of Molecular Modeling, 2023 - Springer
Context Heavy metals are highly noxious, and their presence can cause diverse effects on
living organisms and the environment. Crown ether porphyrins and phthalocyanines are …
living organisms and the environment. Crown ether porphyrins and phthalocyanines are …
[HTML][HTML] Solvent effects, chemical reactivity, docking and antimicrobial activity of silver and gold nanocages glimepiride: Experimental and theoretical calculations
Glimepiride, a sulonylurea, is employed to treat type 2 diabetes. This activity discusses the
indications, mode of action, and precautions of glimepiride as type 2 diabetes treatments. In …
indications, mode of action, and precautions of glimepiride as type 2 diabetes treatments. In …
[HTML][HTML] Chemosensing properties of coumarin derivatives: promising agents with diverse pharmacological properties, docking and DFT investigation
In this work, a three-component reaction of 3-acetyl-4-hydroxycoumarine, malononitrile, or
cyanoacetate in the presence of ammonium acetate was used to form coumarin derivatives …
cyanoacetate in the presence of ammonium acetate was used to form coumarin derivatives …
Synthesis, crystal structures, DFT calculations, and catalytic application in hydrosilylation of acetophenone derivatives with triethylsilane of novel rhoduim-N …
S Hassen, MO Zouaghi, I Slimani, Y Arfaoui… - Journal of Molecular …, 2022 - Elsevier
N-Heterocylic carbenes (NHCs) and their role as universal spectator ligands in transition
metal compounds have recently sparked a wide interest in the broader field of green …
metal compounds have recently sparked a wide interest in the broader field of green …
Novel Nonsymmetrically benzimidazolium salts and their silver (I)-N-heterocyclic carbene complexes: Synthesis, crystal structure, DFTstudies and anticancer activities
DB Salah, MO Zouaghi, S Hassen, Y Arfaoui… - Inorganica Chimica …, 2025 - Elsevier
Due to the success of Ag-NHCs in biological applications, interest in the synthesis and
applications of such compounds is increasing rapidly. Therefore, in this study, preparation …
applications of such compounds is increasing rapidly. Therefore, in this study, preparation …
Synthesis, characterization, optical properties, biological activity and theoretical studies of a 4 nitrobenzylidene) amino) phenyl) imino) methyl) naphthalen-2-ol-based …
Abstract A new Schiff base, 1-(E)-(4-((E) 4nitrobenzylidene) amino) phenyl) imino) methyl)
naphthalen-2-ol (4NMN), was prepared from the reaction of p-phenylenediamine with 2 …
naphthalen-2-ol (4NMN), was prepared from the reaction of p-phenylenediamine with 2 …
Revealing the mechanism, Regio-and stereo selectivity and solvent effects of [3+ 2] cycloaddition reactions involving N-benzyl fluoro nitrone and electron-deficient …
R Boutiddar, K Abbiche, S Izzaouihda, AA Taleb… - Computational and …, 2024 - Elsevier
Abstract The [3+ 2] cycloaddition reactions (32CA) between N-benzyl fluoro nitrone and
electron-deficient dipolarophiles alkynes have been studied using molecular electron …
electron-deficient dipolarophiles alkynes have been studied using molecular electron …
DFT mechanistic study of [4+ 2] cycloaddition reactions of 1-methyl-1H-pyrrole-2, 5-dione with furoic acid, anticancer Activity, molecular modeling and ADMET …
T Boutadghart, R Ghailane - Computational and Theoretical Chemistry, 2023 - Elsevier
Abstract The [4+ 2] cycloaddition reactions of 1-methyl-1H-pyrrole-2, 5-dione, with furan-2-
carboxylic acid, 5-methylfuran-2-carboxylic acid and 5-(hydroxymethyl)-furan-2-Carboxylic …
carboxylic acid, 5-methylfuran-2-carboxylic acid and 5-(hydroxymethyl)-furan-2-Carboxylic …
Experimental and Quantum Mechanical Investigation of N-heterocyclic Carbene Palladium Complex: Synthesis and Antibacterial Activity
I Slimani, M Zouaghi, N Jebli, A Youssef… - BIOINTERFACE …, 2022 - avesis.inonu.edu.tr
In this study, we report the synthesis, characterization, and biological activity of Pd-NHC-
PEPPSI complex 2a. Further confirmations of structural details were provided by a single …
PEPPSI complex 2a. Further confirmations of structural details were provided by a single …
Experimental and DFT Structure Investigation of Pyridine Interaction with Dihalogen Molecules, UV–Visible, Cyclic Voltammetry and Hirshfeld Surface Analysis
R Gara, MO Zouaghi, Y Arfaoui - Chemistry Africa, 2023 - Springer
Different density functional theory (DFT) approaches (CAM-B3LYP, B3LYP, B97-D3, and
M06-2X) were performed to determine the structures and the interaction energies of the …
M06-2X) were performed to determine the structures and the interaction energies of the …