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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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    [Cu2(ox)(dien)2](NO3)3, a precursor for preparation of CuO nanoparticles: Synthesis, structural, Hirshfeld surface analyses, and physico-chemical investigations
    (Elsevier, 2023) Akouibaa, Mohamed; Lakkab, Imane; Direm, Amani; Lachkar, Mohammed; Ouarsal, Rachid; Rakib, Souad; Nasif, Vesim
    [Cu2(ox)(dien)2](NO3)3 with (ox = oxalate, dien = diethylenetriamine) has been synthesized and charac-terized by single-crystal X-ray diffraction as well as FTIR and UV-Vis spectroscopic techniques. The complex crystallizes in the monoclinic space group (P2/c) with the following cell parameters (A, degrees): a = 23.7888(10), b = 6.7055(3), c = 12.7842(6) and beta = 95.534(2). The 3D network consists of (C2O4) groups bridging binuclear Cu(II) cations, in which the copper atoms are in a distorted square-pyramidal coordination environment. Experimental and computed FT-IR results confirmed the presence of charac-teristic bands of diethylenetriamine tridentate, nitrate and oxalate bidentate groups. UV-Vis spectrum of the complex was recorded and the characteristic transitions were determined. TG-DSC measurements re-vealed thermal stability of the studied complex until 473 K. Calcination of the complex under air led to the production of CuO nanoparticles. Moreover, the morphology and the size of the complex and its CuO nanoparticles were monitored by scanning electron microscopy (SEM). Magnetization and a.c. sus-ceptibility were measured and discussed. The complex molecular structure was optimized and the simu-lated geometric parameters compared with the crystal structure values. Hirshfeld surface and topological analyses were performed to describe the intermolecular interactions and to simplify the 3D networks of [Cu2(ox)(dien)2](NO3)3. Moreover, its antioxidant activity was assessed using DPPH, ferric reducing power tests and phosphomolybdenum assay.(c) 2023 Published by Elsevier B.V.
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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.