Yazar "El Bali, Brahim" seçeneğine göre listele

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    Crystal structure, Hirshfeld surface analysis and theoretical calculations of an oxalato-bridged copper(II) complex: ?-oxalato-bis[(2,2'-bipyridine) hydrate copper(II) nitrate]
    (Springer, 2020) Boutobba, Zina; Direm, Amani; Sayin, Koray; El Bali, Brahim; Lachkar, Mohammed; Benali-Cherif, Nourredine
    The copper complex [Cu-2(Bipy)(2)(H2O)(2)(C2O4)(NO3)(2)] (Bipy=2,2 '-bipyridine; C2O42-=oxalate) has been synthesized and characterized by single-crystal X-ray diffraction and FTIR spectroscopy. The structure determination revealed that the title compound contains centrosymmetric doubly charged dinuclear oxalato-bridged copper(II) complex cations, nitrate counter ions and water molecules. In this complex, the oxalate ligand is coordinated in a bis-bidentate bridging mode to the copper atoms. Each Cu(II) atom has a distorted tetragonal-bipyramidal environment, being coordinated by two N atoms of a chelating 2,2 '-bipyridine ligand and two O atoms of the doubly deprotonated oxalate anion. Pairs of monodentate nitrate anions and aqua ligands are linked to the metallic cations in an axial position. The H-bonds occurring in the crystal structure result in the formation of 2D supramolecular chains and 3D networks. The Hirshfeld surface analysis of the complex has shown the presence of strong O-H...O and C-H...O hydrogen bonds together with non-classical weak C-H...pi, pi...pi, pi...lp/lp...pi and lp ...lp interactions. Furthermore, the theoretical calculations results are in agreement with the experimental geometric parameters. The NMR spectra and the MEP maps were also calculated.
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    Experimental and computational studies of di-?-chlorido-bis[chlorido(1,10-phenanthroline-K2N,N?)nickel(II)] NiCl2(H2O)(C12N2H8): Crystal structure, quantitative analysis of the intermolecular interactions and electronic properties
    (Elsevier, 2021) El Bali, Brahim; Lachkar, Mohammed; Direm, Amani; Cetiner, Esra; Sayin, Koray; Dusek, Michal
    NiCl2(H2O)(C12N2H8) was synthesized in solution and its structure was studied by single-crystal X-ray diffraction. It crystallizes in the monoclinic system (S. G.: P2(1)/n), Z = 4, with the cell parameters (angstrom, degrees): a = 12.6640(5), b = 6.8322(3), c = 14.2054(5) and beta = 93.569(3). The final residual factors of the refined structure model R/Rai were 0.031/0.082 for 2156 independent reflexions and 172 parameters. The crystal structure is described in terms of Ni2Cl4(H2O)(2)(Phen)(2) dimmers interacting through weak intermolecular O-H center dot center dot center dot Cl Hydrogen bonds. The 2D fingerprint plots, built using the Hirshfeld surface analysis, helped analyzing and quantifying all the intermolecular contacts and revealed the main intermolecular interactions around the title complex. The computational investigation was undertaken at M06-2X/6-31G(d)(LANL2DZ) level by using Gaussian. (C) 2020 Elsevier B.V. All rights reserved.
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    Experimental and in silico studies of dichloro- tetrakis (1H-pyrazole)-cobalt(II): Structural description, photoluminescent behavior and molecular docking
    (2021) Direm, Amani; El Bali, Brahim; Sayın, Koray; Abdelbaky, Mohammed S.M.; García-Granda, Santiago
    A novel pyrazole-based Co(II) complex, namely dichloro-tetrakis(1H-pyrazole)-cobalt(II), was synthesized and characterized. Its X-ray crystal structure showed that it crystallizes in the monoclinic C 2/ c space group with discrete [CoPz 4 Cl 2 ] units held together via intra- and intermolecular hydrogen bonds. The non-covalent interactions were explicitly analyzed by means of the topological and Hirshfeld surface analyses, revealing the presence of 0-periodic binodal 1,6-connected 1,6M7 –1 and 14-connected uninodal bcu–x topologies built up through N—H…Cl and C—H…Cl hydrogen-bonding networks in addition to weak non-classical H…H, N –H…C, C –H…N, N—H…π, π…lp / lp …π and lp …lp interactions. Additionally, interactions energy and energy frameworks analyses were performed in order to compute the total energies of the possible intermolecular interactions. The empty space in the crystal lattice was analyzed using void mapping which lead to the presence of small cavities. The structure was furthermore optimized showing a very good agreement with the experimental results, the molecular electrostatic potential (MEP) maps were obtained with their active regions and the non-linear optical properties estimated. Additionally, the optical properties of the title complex were investigated at room temperature using optical UV-visible absorption and photoluminescence spectroscopy, exhibiting π → π∗, n → π∗, d → d and ligand-field transitions which result in a large variety of emission bands predominant by a bright red photoluminescence. An in silico study was carried out and the binding ability of the title complex with Staphylococcus aureus tyrosyl-tRNA synthetase and Pyrococcus kodakaraensis aspartyl-tRNA synthetase was evaluated displaying a good inhibition activity towards the last one.
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    Experimental and in silico studies of dichloro-tetrakis (1H-pyrazole)-cobalt(II): Structural description, photoluminescent behavior and molecular docking
    (Elsevier, 2021) Direm, Amani; El Bali, Brahim; Sayin, Koray; Abdelbakyd, Mohammed S. M.; Garcia-Granda, Santiago
    A novel pyrazole-based Co(II) complex, namely dichloro-tetrakis(1H-pyrazole)-cobalt(II), was synthesized and characterized. Its X-ray crystal structure showed that it crystallizes in the monoclinic C2/c space group with discrete [CoPz(4)Cl(2)] units held together via intra- and intermolecular hydrogen bonds. The non-covalent interactions were explicitly analyzed by means of the topological and Hirshfeld surface analyses, revealing the presence of 0-periodic binodal 1,6-connected 1,6M7-1 and 14-connected uninodal bcu-x topologies built up through N-H center dot center dot center dot Cl and C-H center dot center dot center dot Cl hydrogen-bonding networks in addition to weak non-classical H center dot center dot center dot H, N-H center dot center dot center dot C, C-H center dot center dot center dot N, N-H center dot center dot center dot pi, pi center dot center dot center dot lp/lp center dot center dot center dot pi and lp center dot center dot center dot lp interactions. Additionally, interactions energy and energy frameworks analyses were performed in order to compute the total energies of the possible intermolecular interactions. The empty space in the crystal lattice was analyzed using void mapping which lead to the presence of small cavities. The structure was furthermore optimized showing a very good agreement with the experimental results, the molecular electrostatic potential (MEP) maps were obtained with their active regions and the non-linear optical properties estimated. Additionally, the optical properties of the title complex were investigated at room temperature using optical UV-visible absorption and photoluminescence spectroscopy, exhibiting pi -> pi*, n -> pi*, d -> d and ligand-field transitions which result in a large variety of emission bands predominant by a bright red photoluminescence. An in silico study was carried out and the binding ability of the title complex with Staphylococcus aureus tyrosyl-tRNA synthetase and Pyrococcus kodakaraensis aspartyl-tRNA synthetase was evaluated displaying a good inhibition activity towards the last one. (c) 2021 Elsevier B.V. All rights reserved.