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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 …
DFT-D3 and TD-DFT Studies of the Adsorption and Sensing Behavior of Mn-Phthalocyanine toward NH3, PH3, and AsH3 Molecules
This study employs density functional theory (DFT) calculations at the B3LYP/6-311+ g (d, p)
level to investigate the interaction of XH3 gases (X= N, P, As) with the Mn-phthalocyanine …
level to investigate the interaction of XH3 gases (X= N, P, As) with the Mn-phthalocyanine …
[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 …
Biological determination, molecular docking and Hirshfeld surface analysis of rhoduim (I)-N-heterocyclic carbene complex: synthesis, crystal structure, DFT …
The synthesis and characterization of 1-(isobutyl)-3-(2.3. 5.6 tetramethylbenzyl)-5.6-
dimethylbenzimidazolium chloride and its N-functionalized Rhodium (I) N-heterocyclic …
dimethylbenzimidazolium chloride and its N-functionalized Rhodium (I) N-heterocyclic …
Sensing properties of 2D conductive M3(HITP)2 MOFs toward SO2 gas: a theoretical study
J Sirijaraensre - Chemical Papers, 2023 - Springer
Analogous to graphene, the 2D conductive metal–organic framework as M3 (HITP) 2
exhibits remarkable properties for diverse applications. This work employed DFT …
exhibits remarkable properties for diverse applications. This work employed DFT …
Synthesis of bis-(benzhydryloxy) substituted axially silicon (IV) phthalocyanine: investigation of photophysical, photochemical, and computational electronic properties
Synthesis of axially disubstituted silicon (IV) phthalocyanine bearing benzhydryloxy groups
obtained by reaction of SiPcCl2 with diphenylmethanol is reported. Characterization of the …
obtained by reaction of SiPcCl2 with diphenylmethanol is reported. Characterization of the …
Benzimidazole derivatives as a new scaffold of anticancer agents: Synthesis, optical properties, crystal structure and DFT calculations
MO Zouaghi, D Bensalah, S Hassen, Y Arfaoui… - Heliyon, 2024 - cell.com
The absolute necessity to fight some class of tumour is perceived as serious health
concerns, and the discovery and development of effective anticancer agents are urgently …
concerns, and the discovery and development of effective anticancer agents are urgently …
Metallo-dithiaporphyrin pigments for bulk-heterojunction solar cell applications: ab initio investigation of structural and optoelectronic properties
Metallo-dithiaporphyrin small molecules have been designed by substituting Ru (II) with
various transition metals at the same oxidation state (M= Mn, Fe, Ni, Cu) as donor materials …
various transition metals at the same oxidation state (M= Mn, Fe, Ni, Cu) as donor materials …