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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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    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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    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.