Yazar "Zouaghi, Mohamed Oussama" seçeneğine göre listele

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    Biological determination, molecular docking and Hirshfeld surface analysis of rhoduim(I)-N-heterocyclic carbene complex: Synthesis, crystal structure, DFT calculations, optical and non linear optical properties
    (Elsevier Science Sa, 2023) Zouaghi, Mohamed Oussama; Amri, Nasser; Hassen, Sabri; Arfaoui, Youssef; Ozdemir, Namik; Ozdemir, Ismail; Hamdi, Naceur
    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 carbene complex have been described. The ligand 2 and the complex 3 were characterized by IR, 1H NMR and 13C NMR spectroscopy, DART-TOF mass spec-trometry and elemental analysis. The coordination mode of the complex was confirmed by single crystal XRD analysis. We performed a comparative theoretical study in order to investigate the impact of the iridium on the optoelectronic and non-linear optical properties of the complex. The M06-2X functional with the mixed basis set (6-31G(d): def2tzvp) was found the best method for optimizing the studied complex since it displayed close geometric data to the experiment. As a novelty in this work, iridium was found to be a performer for NLO ap-plications over rhodium. This Rh(I)-N-Heterocyclic carbenes (NHC) showed good catalytic performance for the hydrosilylation of acetophenone derivatives with triethylsilane at 80 C for 1 h by using 1 mol % of this complex. The cytotoxic properties of the rhodium(I)-NHC complex have been assessed against MCF7 and MDA-MB-231 cancer cells and the complex show interest activity. The in vitro antibacterial activity of this complex were also investigated against Micrococcus luteus LB 14110, Listeria monocytogenes ATCC 19117, Salmonella Typhimurium ATCC 14028, Staphylococcus aureus ATCC 6538, Pseudomonas aeruginosa and Candida albicans microorganisms indicated their significant biological potential. Additionally, the antioxidant activity of the same complex has been analyzed with DPPH center dot free radical through spectrophotometric method and the result inferred them as an antioxidant. The potential biological activities were investigated by using molecular docking analysis.
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    Design, synthesis, and biological investigation of N-heterocyclic carbene-silver complexes for catalytic multicomponent coupling reactions
    (Pergamon-Elsevier Science Ltd, 2026) Guerfi, Samia; Berredjem, Yamina; Boubakri, Lamia; Zouaghi, Mohamed Oussama; Mansour, Lamjed; Gurbuz, Nevin; Ozdemir, Ismail
    Benzimidazolium silver salts 2a-f, bearing two nitrogen atoms substituted with different alkyl groups, were synthesized in high yields. These salts were readily converted into the corresponding N-heterocyclic carbene (NHC) silver(I) complexes 3a-f. The solution structures of these complexes were determined by mean of conventional spectroscopic methods (1H NMR, 13C{1H} NMR, FTIR) and their molecular structures optimized using density functional theory (DFT) at B3LYP level. Enzyme inhibition and antioxidant assays revealed that the biological activity of the new Ag-NHC complexes 3a-f strongly depend on the nature of the NHC substituents. Molecular docking confirmed high binding affinities toward AChE, with interactions taking place at both the peripheral and catalytic anionic sites, while ADMET analysis predicted favorable pharmacokinetic and toxicity profiles. Finally, a mild and efficient A(Y & imath;lmaz et al., 20243)-coupling protocol using 5,6-dimethylbenzimidazolebased NHC-silver(I) catalysts enabled the selective synthesis of propargyl amines.
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    Experimental and Quantum Mechanical Investigation of N-heterocyclic Carbene Palladium Complex: Synthesis and Antibacterial Activity
    (Biointerface Research Applied Chemistry, 2022) Slimani, Ichraf; Zouaghi, Mohamed Oussama; Jebli, Nejib; Youssef, Arfaoui; Ozdemir, Namik; Ozdemir, Ismail; Gurbuz, Nevin
    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-crystal X-ray. A single crystal of 2a shows that the coordination geometry around Pd slightly distorted square-planar geometry. Intermolecular interactions have been studied through the NBO analyses. Structural parameters and spectroscopic properties of the complexes are well interpreted by DFT and TD-DFT calculations. Moreover, the complex 2a showed a remarkable antimicrobial effect against Micrococcus luteus LB 14110mm, Listeria monocytogenes ATCC 19117, Salmonella typhimurium ATCC 14028, Staphylococcus aureus ATCC 6538, Pseudomonas aeruginosa, and Candida albicans.
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    Novel Nonsymmetrically benzimidazolium salts and their silver (I)-N-heterocyclic carbene complexes: Synthesis, crystal structure, DFTstudies and anticancer activities
    (Elsevier Science Sa, 2025) Ben Salah, Donia; Zouaghi, Mohamed Oussama; Hassen, Sabri; Arfaoui, Youssef; Mansour, Lamjed; Al-Quraishy, Saleh; Ozdemir, Namik
    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 and structural definition of silver(I)-NHC complexes were accomplished. These complexes were synthesized by combining a metal source, Ag2O, with imidazolium salts in dichloromethane. A comprehensive characterization process was carried out for both the ligands and their resulting complexes. This involved utilizing various analytical techniques, such as elemental analysis, LC-MS, FTIR and NMR spectroscopy. Further, structure of the 3 h complex was determined by X-ray crystallography. A single-crystal of 3 h shows that coordination geometry is a slightly distorted linear coordination geometry around the silver(I) center. Furthermore, our combined experimental and theoretical approach provided insights into the crystal structure, coordination geometry, and intermolecular interactions stabilizing the complex's lattice. Density functional theory (DFT) optimization revealed its geometry, while time-dependent DFT (TD-DFT) calculations shed light on its optical properties. Furthemore the newly synthesized ligands and silver(I) complexes were evaluated for their in vitro anticancer activity against three human cancer cell lines including hepatocellular carcinoma (HePG2), lung adenocarcinoma (A549) and breast adenocarcinoma (MCF7). Most of the newly synthesized silver(I) complexes exhibited better activity than the ligands, and the results have been compared with Cisplatin as a reference drug.
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    Substituted NHC-PEPPSI-Pd(ii) complexes: synthesis, characterization, DFT calculations and catalytic application in thiazole C-H arylation
    (Royal Soc Chemistry, 2026) Evren, Enes; Boubakri, Lamia; Zouaghi, Mohamed Oussama; Gurbuz, Nevin; Ozdemir, Ismail; Arfaoui, Youssef; Attour, Anis
    In this study, a series of functionalized benzimidazolium salts and their PEPPSI-type Pd(ii)NHC complexes 3a-g were synthesized and characterized by FT-IR, 1H NMR and 13C NMR spectroscopy, elemental analysis, and mass spectrometry. Quantum chemistry computations at the B3LYP/6-311G(d,p)/LANL2DZ level were used to examine the molecular structure, electronic characteristics, and chemical reactivity of the ligand and its Pd complex. The new salt and PEPPSI-type Pd-NHC complex were fully characterized by spectroscopic and analytical methods. Under the optimized reaction conditions, the catalytic activity of the NHC-PEPPSI-Pd(ii) complexes was tested by direct arylation of 2-n-propylthiazole and 4,5-dimethylthiazole with various aryl halides at 120 degrees C for 1 h and 3 h, respectively. It was observed that the palladium complexes gave high yields and were selective at the C5 and C2-positions of heteroaryl derivatives. Complex 3f, with an NHC substituted by a 3,4,5-trimethoxybenzyl group, showed the highest conversion probably due to the flexibility, electronic and mostly steric effects of this group.
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    Synthesis, crystal structures, DFT calculations, and catalytic application in hydrosilylation of acetophenone derivatives with triethylsilane of novel rhoduim-N-heterocyclic carbene (NHCs) complex
    (Elsevier, 2022) Hassen, Sabri; Zouaghi, Mohamed Oussama; Slimani, Ichraf; Arfaoui, Youssef; Ozdemir, Namik; Ozdemir, Ismail; Gurbuz, Nevin
    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 chemistry because of their astounding catalytic properties in reactions involving organic synthesis. In this study, a new rhodium based complex has been developed that incorporate an N-heterocyclic carbene ligand. This rhodium(I) N-heterocyclic carbene complex was characterized fully and the solid-state single crystal X-ray structure of the complex was discussed. Single-crystal X-ray diffraction analysis indicates that this complex crystallizes in the centrosymmetric space group Pbca of the orthorhombic system. The carbene complex exhibits the same general structural motif with slightly distorted square-planar geometry. The ground state geometry of the complex was optimized using density functional theory (DFT) at mixed double zeta basis set, 6-31G(d) for H, C, N, O and Cl and LANL2DZ for Rh. The presence of the different functional groups and the nature of their vibrations were identified by the experimental and theoretical infrared spectra. The optical properties of the studied complex were determined experimentally using UV-visible and photoluminescence techniques in solid state and theoretically using the TD-DFT method. Hirshfeld surface analysis employing 3D molecular surface contours and 2D fingerprint plots has been used to analyze intermolecular interactions present in the solid state. The utility of this complex as catalyst precursor for in the hydrosilylation of acetophenone derivatives with triethylsilane at 80 & DEG;C for 2 h using 1 mol% of the rhodium complexes was studied.The new rhodium(I) N-heterocyclic carbene complex 3 were also tested against MCF7 and MDA-MB-231 cancer cells, as well as Micrococcus luteus LB 14,110, Listeria monocytogenes ATCC 19,117, S. Typhimurium ATCC 14,028, Staphylococcus aureus ATCC 6538, Pseudomonas aeruginosa, and Candida albicans microorganisms. (c) 2022 Elsevier B.V. All rights reserved.