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 …

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 …

Biological determination, molecular docking and Hirshfeld surface analysis of rhoduim (I)-N-heterocyclic carbene complex: synthesis, crystal structure, DFT …

MO Zouaghi, N Amri, S Hassen, Y Arfaoui… - Inorganica chimica …, 2023 - Elsevier
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 …

Novel N-heterocyclic carbene silver (I) complexes: Synthesis, structural characterization, antimicrobial and cytotoxicity potential studies

EÖ Karaca, E Mızrak, N Gürbüz, E Çetinkaya… - Inorganica Chimica …, 2025 - Elsevier
In this study, a new series of 1-(2-ethylhexyl)-3-(alkyl)-5, 6-dimethylbenzimidazol-2-ylidene]
silver (I) complexes has been synthesized and investigated their in vitro antibacterial …

A cationic Co (II) coordination polymer 1∞[Co (µ-L)(µ-Cl)(H2O) 2]+ with the 4-amino-4H-1, 2, 4-triazole ligand: Structure, thermal behavior, and antimicrobial activity

S Hassen, Y Arfaoui, T Steenhaut, Y Filinchuk… - Inorganica Chimica …, 2023 - Elsevier
We report a combined experimental and theoretical study on a Co (II) coordination polymer
1∞[Co (µ-L)(µ-Cl)(H 2 O) 2] Cl based on 4-amino-4H-1, 2, 4-triazole (L). Single crystal X-ray …

Palladium (ii)/N-heterocyclic carbene (NHC) catalyzed direct C–H arylation of heteroarenes with different aryl bromides and chlorides

D Bensalah, L Mansour, M Sauthier, N Gürbüz… - New Journal of …, 2023 - pubs.rsc.org
The growing interest of industry in the field of bi (hetero) arene compounds motivated us to
synthesize these compounds via a homogeneous catalytic route using Pd PEPPSI-type …

A computational characterization of N-heterocyclic carbenes for catalytic and nonlinear optical applications

M Alauddin, MM Islam - Zeitschrift für Naturforschung B, 2024 - degruyter.com
Very recently, N-heterocyclic carbenes (NHCs) have found a wide range of applications in
the fields of catalysis and nonlinear optics. Herein, we have employed 1, 3-bis-(1 (S)-benzyl) …

Mechanism of Silylation of Vinyl Arenes by Hydrodisiloxanes Driven by Stoichiometric Amounts of Sodium Triethylborohydride—A Combined DFT and Experimental …

M Nowicki, M Zaranek, M Grzelak, P Pawluć… - International Journal of …, 2023 - mdpi.com
The reactions of vinyl arenes with hydrodisiloxanes in the presence of sodium
triethylborohydride were studied using experimental and computational methods. The …

Synthesis, characterization and computational study of the conjugated thiol-systems for self-assembled monolayers on gold electrode

B Haouas, MO Zouaghi, MAB Aissa, B Batanero… - Journal of Molecular …, 2024 - Elsevier
In the present work, we examine the synthesis and characterization of the Π-conjugated
organic molecules applied to immobilize the laccase enzyme on gold electrode surfaces …

[PDF][PDF] A cationic Co (II) coordination polymer∞[Co (µ-L)(µ-Cl)(H2O) 2] with the 4-amino-4H-1, 2, 4-triazole ligand: structure, thermal behavior, and antimicrobial …

S Hassen, Y Arfaoui, Y Filinchuk, A Klein, H Chebbi - dial.uclouvain.be
We report a combined experimental and theoretical study on a Co (II) coordination polymer
1∞[Co (µ-L)(µ-Cl)(H2O) 2] Cl based on 4-amino-4H-1, 2, 4-triazole (L). Single crystal X-ray …